Apatite-(CaF)
Hughes J M, Cameron M, Crowley K D
American Mineralogist 74 (1989) 870-876
Structural variations in natural F, OH, and Cl apatites
Locality: Durango Mexico
_database_code_amcsd 0001259
9.3973 9.3973 6.8782 90 90 120 P6_3/m
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1 2/3 1/3 .0010 .00394 .00394 0.0033 .00197 0 0
Ca2 -.00712 .24227 .25 .00256 .00361 0.0034 .001495 0 0
P .36895 .39850 .25 .00208 .00231 0.0032 .00125 0 0
O1 .4849 .3273 .25 0.0037 0.0044 0.0055 .00265 0 0
O2 .4667 .5875 .25 0.0038 0.0030 0.0088 0.0014 0 0
O3 .2575 .3421 .0705 0.0043 0.0077 0.0055 0.0038 -.0016 -.0026
F 0 0 .25 0.0029 0.0029 0.0022 .00145 0 0
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Apatite-(CaF)
Hughes J M, Cameron M, Crowley K D
American Mineralogist 75 (1990) 295-304
Crystal structures of natural ternary apatites: Solid solution in the
Ca5(PO4)3X (X = F,OH,Cl) system
_database_code_amcsd 0001292
9.4615 9.4615 6.8491 90 90 120 P6_3/m
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1 2/3 1/3 .0018 .00417 .00417 0.0037 .002085 0 0
Ca2A -.00699 .23861 .25 .890 .00271 .00132 0.0042 .0009 0 0
Ca2B -.0018 .2709 .25 .110 0.0032 0.0002 0.0037 .0003 0 0
P .36968 .40053 .25 .00258 .00271 0.0038 .0016 0 0
O1 .4862 .3315 .25 0.0043 0.0055 0.0057 .00365 0 0
O2 .4651 .5884 .25 0.0052 0.0030 0.0110 .00215 0 0
O3 .2597 .3450 .0699 0.0052 0.0106 0.0068 .0053 -.0026 -.00405
F 0 0 .25 .390 0.0029 0.0029 0.0220 .00145 0 0
OH 0 0 .200 .140 0.0030 0.0030 0.0120 .0015 0 0
ClB 0 0 .368 .082 0.0056 0.0056 0.0270 .0028 0 0
ClA 0 0 .44 .083 0.0056 0.0056 0.0270 .0028 0 0
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Apatite-(CaF)
Hughes J M, Cameron M, Mariano A N
American Mineralogist 76 (1991) 1165-1173
Rare-earth-element ordering and structural variations in natural
rare-earth-bearing apatites
sample from Pajarito, New Mexico
_database_code_amcsd 0001377
9.4052 9.4052 6.9125 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 -.0012 .677 .986
Na1 2/3 1/3 -.0012 .237 .986
Ce1 2/3 1/3 -.0012 .086 .986
Ca2 .98860 .23885 .25 .847 .885
Ce2 .98860 .23885 .25 .153 .885
P .36881 .39692 .25 .947 .63
Si .36881 .39692 .25 .053 .63
O1 .4821 .3233 .25 1.14
O2 .4671 .5853 .25 1.35
O3 .2557 .3396 .0721 1.65
F 0 0 .25 2.50
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Apatite-(CaF)
Hughes J M, Cameron M, Mariano A N
American Mineralogist 76 (1991) 1165-1173
Rare-earth-element ordering and structural variations in natural
rare-earth-bearing apatites
sample from Kipawa, Quebec
_database_code_amcsd 0001378
9.3908 9.3908 6.8988 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .0007 .936 1.023
Na1 2/3 1/3 .0007 .025 1.023
Ce1 2/3 1/3 .0007 .039 1.023
Ca2 .99123 .24026 .25 .923 1.018
Ce2 .99123 .24026 .25 .077 1.018
P .36928 .39832 .25 .927 .72
Si .36928 .39832 .25 .073 .72
O1 .4843 .3261 .25 1.09
O2 .4667 .5875 .25 1.23
O3 .2572 .3417 .0704 1.47
F 0 0 .25 2.7
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Apatite-(CaF)
Hughes J M, Cameron M, Mariano A N
American Mineralogist 76 (1991) 1165-1173
Rare-earth-element ordering and structural variations in natural
rare-earth-bearing apatites
sample from the Oka carbonatite
_database_code_amcsd 0001379
9.3995 9.3995 6.8941 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .0011 .980 .893
Na1 2/3 1/3 .0011 .005 .893
Ce1 2/3 1/3 .0011 .015 .893
Ca2 .99212 .24276 .25 .955 .842
Ce2 .99212 .24276 .25 .045 .842
P .36875 .39813 .25 .947 .57
Si .36875 .39813 .25 .053 .57
O1 .4849 .3269 .25 .96
O2 .4659 .5873 .25 1.08
O3 .2573 .3421 .0705 1.32
F 0 0 .25 .74 2.7
OH 0 0 .302 .13 1.3
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Apatite-(CaF)
Hughes J M, Cameron M, Crowley K D
American Mineralogist 76 (1991) 1857-1862
Ordering of divalent cations in the apatite structure: Crystal structure
refinements of natural Mn- and Sr-bearing apatite
sample Sr.63
_database_code_amcsd 0001425
9.3902 9.3902 6.9011 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .00086 .984 .850
Sr1 2/3 1/3 .00086 .016 .850
Ca2 -.00854 .24046 .25 .906 .792
Sr2 -.00854 .24046 .25 .094 .792
P .36912 .39843 .25 .60
O1 .4846 .3269 .25 .95
O2 .4665 .5877 .25 1.13
O3 .2574 .3416 .0711 1.26
F 0 0 .25 2.00
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Apatite-(CaF)
Hughes J M, Cameron M, Crowley K D
American Mineralogist 76 (1991) 1857-1862
Ordering of divalent cations in the apatite structure: Crystal structure
refinements of natural Mn- and Sr-bearing apatite
sample Sr.29
_database_code_amcsd 0001426
9.3786 9.3786 6.8922 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .00092 .998 .732
Sr1 2/3 1/3 .00092 .002 .732
Ca2 -.00788 .24114 .25 .952 .670
Sr2 -.00788 .24114 .25 .048 .670
P .36899 .39827 .25 .51
O1 .4852 .3272 .25 .90
O2 .4670 .5879 .25 .98
O3 .25737 .3418 .0706 1.16
F 0 0 .25 .890 1.93
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Apatite-(CaF)
Hughes J M, Cameron M, Crowley K D
American Mineralogist 76 (1991) 1857-1862
Ordering of divalent cations in the apatite structure: Crystal structure
refinements of natural Mn- and Sr-bearing apatite
sample Mn1.21
_database_code_amcsd 0001427
9.3430 9.3430 6.8227 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .0021 .795 .947
Mn1 2/3 1/3 .0021 .205 .947
Ca2 -.00708 .24157 .25 .935 .751
Mn2 -.00708 .24157 .25 .065 .751
P .36997 .39878 .25 .71
O1 .4883 .3298 .25 1.19
O2 .4656 .5882 .25 2.01
O3 .2581 .3406 .0702 1.87
F 0 0 .25 .740 2.31
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Apatite-(CaF)
Hughes J M, Cameron M, Crowley K D
American Mineralogist 76 (1991) 1857-1862
Ordering of divalent cations in the apatite structure: Crystal structure
refinements of natural Mn- and Sr-bearing apatite
sample Mn.42
_database_code_amcsd 0001428
9.3596 9.3596 6.8603 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .00155 .918 .828
Mn1 2/3 1/3 .00155 .083 .828
Ca2 -.00704 .24157 .25 .985 .751
Mn2 -.00704 .24157 .25 .015 .751
P .36937 .39843 .25 .573
O1 .4859 .3273 .25 .97
O2 .4666 .5882 .25 1.29
O3 .2575 .3414 .0707 1.39
F 0 0 .25 .930 1.87
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Apatite-(CaF)
Fleet M E, Pan Y
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: La-FAp
_database_code_amcsd 0001727
9.4123 9.4123 6.9080 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .0006 .888 .88
Na1 2/3 1/3 .0006 .089 .88
La1 2/3 1/3 .0006 .023 .88
Ca2 .98989 .24018 .25 .907 .804
La2 .98989 .24018 .25 .093 .804
P .36898 .39808 .25 .952 .538
Si .36898 .39808 .25 .048 .538
O1 .4847 .3268 .25 1.01
O2 .4663 .5872 .25 1.19
O3 .2568 .3406 .0716 1.40
F 0 0 .25 3.05
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Apatite-(CaF)
Fleet M E, Pan Y
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: Nd-FAp
_database_code_amcsd 0001728
9.3979 9.3979 6.8997 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .0000 .901 .89
Na1 2/3 1/3 .0000 .061 .89
Nd1 2/3 1/3 .0000 .038 .89
Ca2 .99024 .24085 .25 .843 .75
Na2 .99024 .24085 .25 .045 .75
Nd2 .99024 .24085 .25 .111 .75
P .3687 .3975 .25 .947 .52
Si .3687 .3975 .25 .053 .52
O1 .4830 .3253 .25 .96
O2 .4661 .5859 .25 1.23
O3 .2561 .3406 .0714 1.40
F 0 0 .25 2.94
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Apatite-(CaF)
Fleet M E, Pan Y
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: Gd-FAp
_database_code_amcsd 0001729
9.3853 9.3853 6.8876 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .00033 .886 .80
Na1 2/3 1/3 .00033 .076 .80
Gd1 2/3 1/3 .00033 .038 .80
Ca2 .99174 .24226 .25 .916 .643
Na2 .99174 .24226 .25 .007 .643
Gd2 .99174 .24226 .25 .077 .643
P .36842 .39729 .25 .953 .465
Si .36842 .39729 .25 .047 .465
O1 .4836 .3251 .25 .93
O2 .4670 .5873 .25 1.08
O3 .2560 .3406 .0707 1.30
F 0 0 .25 2.46
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Apatite-(CaF)
Fleet M E, Pan Y
American Mineralogist 80 (1995) 329-335
Site preference of rare earth elements in fluorapatite
Sample: Dy-FAp
_database_code_amcsd 0001730
9.3784 9.3784 6.8832 90 90 120 P6_3/m
atom x y z occ Biso
Ca1 2/3 1/3 .00049 .882 .79
Na1 2/3 1/3 .00049 .079 .79
Dy1 2/3 1/3 .00049 .039 .79
Ca2 .99242 .24285 .25 .94 .614
Dy2 .99242 .24285 .25 .06 .614
P .36839 .39744 .25 .958 .434
Si .36839 .39744 .25 .04 .434
O1 .4838 .3252 .25 .88
O2 .4669 .5874 .25 1.01
O3 .2561 .3408 .0711 1.15
F 0 0 .25 2.28
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Apatite-(CaF)
Fleet M E, Pan Y
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: La,Gd-FAp
_database_code_amcsd 0001938
9.3940 9.3940 6.8967 90 90 120 P6_3/m
atom x y z Biso
Ca1 2/3 1/3 .00040 .81
Ca2 .99093 .24106 .25 .703
P .36875 .39774 .25 .475
O1 .4838 .3256 .25 .93
O2 .4667 .5869 .25 1.11
O3 .2561 .3405 .0715 1.31
F 0 0 .25 2.46
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Apatite-(CaF)
Fleet M E, Pan Y
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: Ce,Dy-FAp
_database_code_amcsd 0001939
9.3874 9.3874 6.8920 90 90 120 P6_3/m
atom x y z Biso
Ca1 2/3 1/3 .0007 .81
Ca2 .99103 .24124 .25 .675
P .36863 .39783 .25 .480
O1 .4845 .3257 .25 .94
O2 .4665 .5865 .25 1.08
O3 .2563 .3408 .0713 1.30
F 0 0 .25 2.32
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Apatite-(CaF)
Fleet M E, Pan Y
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: Pr,Er-FAp
_database_code_amcsd 0001940
9.3845 9.3845 6.8901 90 90 120 P6_3/m
atom x y z Biso
Ca1 2/3 1/3 .00067 .81
Ca2 .99179 .24187 .25 .666
P .36854 .39757 .25 .485
O1 .4839 .3258 .25 .93
O2 .4670 .5876 .25 1.09
O3 .2564 .3406 .0710 1.25
F 0 0 .25 2.26
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Apatite-(CaF)
Fleet M E, Pan Y
American Mineralogist 82 (1997) 870-877
Site preference of rare earth elements in fluorapatite: Binary (LREE+HREE)-
substituted crystals
Sample: Eu,Lu-FAp
_database_code_amcsd 0001941
9.3812 9.3812 6.8867 90 90 120 P6_3/m
atom x y z Biso
Ca1 2/3 1/3 .0007 .80
Ca2 .99206 .24255 .25 .630
P .36854 .39764 .25 .492
O1 .4843 .3258 .25 .95
O2 .4665 .5870 .25 1.17
O3 .2566 .3414 .0706 1.16
F 0 0 .25 2.57
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Apatite-(CaF)
Hughes J M, Ertl A, Bernhardt H J, Rossman G R, Rakovan J F
American Mineralogist 89 (2004) 629-632
Mn-rich fluorapatite from Autria: Crystal structure, chemical analysis, and
spectroscopic investigations
_database_code_amcsd 0003528
9.3429 9.3429 6.8110 90 90 120 P6_3/m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 1/3 2/3 -.00256 .72 .0131 .0137 .0137 .0118 .00683 0 0
Mn1 1/3 2/3 -.00256 .28 .0131 .0137 .0137 .0118 .00683 0 0
Ca2 .75861 .75194 .25 .96 .0124 .0139 .0124 .0115 .0069 0 0
Mn2 .75861 .75194 .25 .04 .0124 .0139 .0124 .0115 .0069 0 0
P .60081 .97137 .25 .0095 .0091 .0079 .0117 .0043 0 0
O1 .6690 .15855 .25 .0159 .0202 .0086 .0190 .0074 0 0
O2 .4111 .8767 .25 .0288 .0096 .0138 .062 .0048 0 0
O3 .6591 .91763 .0701 .0274 .0537 .0246 .0156 .0284 .0142 .0066
F 0 0 .25 .0305 .0176 .0176 .056 .0088 0 0
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Apatite-(CaF)
McCubbin F M, Mason H E, Park H, Phillips B L, Parise J B, Nekvasil H, Lindsley D H
American Mineralogist 93 (2008) 210-216
Synthesis and characterization of low-OH- fluor-chlorapatite: a single-crystal
XRD and NMR spectroscopic study
Locality: synthetic
_database_code_amcsd 0004515
9.441 9.441 6.835 90 90 120 P6_3/m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 2/3 1/3 .00159 .00377 .0053 .0053 .0008 .00263 0 0
Ca2 -.00483 .24902 .25 .00676 .0025 .0120 .0021 .0009 0 0
Cl 0 0 .126 .2 .029 .0022 .0022 .081 .0011 0 0
P .36958 .40062 .25 .00156 .0024 .0024 .0008 .0019 0 0
F 0 0 .25 .5 .019 .007 .007 .042 .0035 0 0
O1 .4860 .3313 .25 .0044 .0033 .0068 .0056 .0044 0 0
O2 .4654 .5889 .25 .0076 .0069 .0026 .0132 .0023 0 0
O3 .2593 .3455 .0695 .0112 .0095 .0229 .0074 .0128 -.0059 -.0093
OH4 0 0 .41 .05 .26
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Apatite-(CaF)
Luo Y, Hughes J M, Rakovan J, Pan Y
American Mineralogist 94 (2009) 345-351
Site preference of U and Th in Cl, F, and Sr apatites
Locality: synthetic
Note: UFAP
_database_code_amcsd 0004842
9.3709 9.3709 6.8849 90 90 120 P6_3/m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 2/3 1/3 .00103 .999 .0106 .0121 .0121 .0074 .0060 0 0
Ca2 .75983 .00774 1/4 .986 .0095 .0113 .0091 .0087 .0054 0 0
U2 .75983 .00774 1/4 .014 .0095 .0113 .0091 .0087 .0054 0 0
P .60199 .63110 1/4 .0069 .0074 .0065 .0070 .0037 0 0
O1 .6747 .5161 1/4 .0116 .0144 .0110 .0130 .0092 0 0
O2 .41220 .53290 1/4 .0132 .0081 .0103 .0198 .0034 0 0
O3 .65863 .74315 .0706 .0153 .0250 .0137 .0105 .0120 .0077 .0046
F 0 0 1/4 .0220 .0125 .0125 .0409 .0063 0 0
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Apatite-(CaF)
Luo Y, Hughes J M, Rakovan J, Pan Y
American Mineralogist 94 (2009) 345-351
Site preference of U and Th in Cl, F, and Sr apatites
Locality: synthetic
Note: ThFAP
_database_code_amcsd 0004844
9.375 9.375 6.883 90 90 120 P6_3/m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 2/3 1/3 .00107 .999 .0107 .0123 .0123 .0075 .0061 0 0
Ca2 .75984 .00764 1/4 .987 .0097 .0115 .0092 .0089 .0054 0 0
Th2 .75984 .00764 1/4 .013 .0097 .0115 .0092 .0089 .0054 0 0
P .60179 .63095 1/4 .0070 .0074 .0066 .0075 .0038 0 0
O1 .6743 .51573 1/4 .0115 .0144 .0109 .0126 .0090 0 0
O2 .41194 .53296 1/4 .0132 .0075 .0098 .0207 .0032 0 0
O3 .65868 .74320 .07044 .0154 .0246 .0138 .0111 .0121 .0071 .0042
F 0 0 1/4 .0220 .0119 .0119 .0422 0 0 .0060
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Apatite-(CaF)
Rakovan J F, Hughes J M
The Canadian Mineralogist 38 (2000) 839-845
Strontium in the apatite structure: Strontian fluorapatite and belovite-(Ce)
_database_code_amcsd 0005689
9.416 9.416 6.924 90 90 120 P6_3/m
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca(1) 2/3 1/3 .0004 .9741 .842 .00341 .00341 .0037 .001705 0 0
Sr(1) 2/3 1/3 .0004 .0259 .842 .00341 .00341 .0037 .001705 0 0
Ca(2) .24967 .01007 1/4 .8229 .912 .00310 .00331 .00448 .001125 0 0
Sr(2) .24967 .01007 1/4 .1771 .912 .00310 .00331 .00448 .001125 0 0
P .02937 .63066 1/4 .66 .00208 .00230 .0041 .000905 0 0
O(1) .4849 .3278 1/4 1.16 .0044 .0053 .0068 .00355 0 0
O(2) .4129 .8794 1/4 1.30 .0027 .0037 .0111 .0014 0 0
O(3) .0836 .7422 .0721 1.50 .0053 .0043 .0061 .0004 -.00095 .0019
F 0 0 1/4 2.68 .0063 .0063 .025 .00315 0 0
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Apatite-(CaF)
Comodi P, Liu Y, Zanazzi P F, Montagnoli M
Physics and Chemistry of Minerals 28 (2001) 219-224
Structural and vibrational behaviour of fluorapatite with pressure.
Part 1: in situ single-crystal X-ray diffraction investigation
Sample: P = .0001 GPa
_database_code_amcsd 0008537
9.375 9.375 6.887 90 90 120 P6_3/m
atom x y z Uiso
Ca1 2/3 1/3 .0011 .0130
Ca2 -.00721 .24154 .25 .0126
P .36853 .39785 .25 .0096
O1 .4844 .3267 .25 .0137
O2 .4666 .5873 .25 .0163
O3 .2572 .3416 .0705 .0188
F 0 0 .25 .0266
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Apatite-(CaF)
Comodi P, Liu Y, Zanazzi P F, Montagnoli M
Physics and Chemistry of Minerals 28 (2001) 219-224
Structural and vibrational behaviour of fluorapatite with pressure.
Part 1: in situ single-crystal X-ray diffraction investigation
Sample: P = 3.04 GPa
_database_code_amcsd 0008538
9.268 9.268 6.834 90 90 120 P6_3/m
atom x y z Uiso
Ca1 2/3 1/3 .0008 .0106
Ca2 -.0096 .2396 .25 .0095
P .3681 .3975 .25 .0078
O1 .4838 .3246 .25 .0011
O2 .4675 .5880 .25 .0014
O3 .2562 .3421 .0688 .0171
F 0 0 .25 .031
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Apatite-(CaF)
Comodi P, Liu Y, Zanazzi P F, Montagnoli M
Physics and Chemistry of Minerals 28 (2001) 219-224
Structural and vibrational behaviour of fluorapatite with pressure.
Part 1: in situ single-crystal X-ray diffraction investigation
Sample: P = 4.72 GPa
_database_code_amcsd 0008539
9.224 9.224 6.805 90 90 120 P6_3/m
atom x y z Uiso
Ca1 2/3 1/3 .0009 .0105
Ca2 -.011 .2383 .25 .0100
P .3683 .3976 .25 .0072
O1 .4836 .3233 .25 .010
O2 .4695 .5891 .25 .014
O3 .2565 .3420 .0694 .0176
F 0 0 .25 .035
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