data_global _amcsd_formula_title 'Ca4(PO4)2O' loop_ _publ_author_name 'Dickens B' 'Brown W E' 'Kruger G J' 'Stewart J M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 29 _journal_year 1973 _journal_page_first 2046 _journal_page_last 2056 _publ_section_title ; Ca4(PO4)2O, tetracalcium diphosphate monooxide. Crystal structure and relationships to Ca5(PO4)3OH and K3Na(SO4)2 Note: z(O11) corrected to match reported bond lengths ; _database_code_amcsd 0009486 _chemical_formula_sum 'Ca4 P2 O9' _cell_length_a 7.023 _cell_length_b 11.986 _cell_length_c 9.473 _cell_angle_alpha 90 _cell_angle_beta 90.90 _cell_angle_gamma 90 _cell_volume 797.317 _exptl_crystal_density_diffrn 3.051 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.03110 0.34440 0.89441 Ca2 0.53200 0.30000 0.89733 Ca3 0.76540 0.30400 0.52990 Ca4 0.26850 0.30000 0.25229 Ca5 0.74090 0.10680 0.25600 Ca6 0.25010 0.07980 0.01201 Ca7 -0.00990 0.07000 0.63310 Ca8 0.51460 0.05200 0.59216 P1 0.76650 0.39210 0.21400 P2 0.28930 0.32470 0.62400 P3 0.23760 0.04000 0.31810 P4 0.76410 0.07730 0.91040 O11 0.73190 0.51800 0.22670 O12 0.61130 0.32440 0.28600 O13 0.95410 0.36630 0.29360 O14 0.77010 0.36500 0.05560 O21 0.28670 0.40900 0.74800 O22 0.09600 0.26450 0.62260 O23 0.45570 0.24340 0.65940 O24 0.33090 0.38020 0.48430 O31 0.21650 0.00410 0.47370 O32 0.07660 0.11370 0.26360 O33 0.41940 0.10820 0.30230 O34 0.24440 -0.06820 0.22820 O41 0.58900 0.10530 0.99920 O42 0.83840 0.18550 0.84070 O43 0.71640 -0.00280 0.78620 O44 0.91900 0.02900 0.00850 O1 0.26420 0.26290 0.01630 O2 0.76590 0.12820 0.49050 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca1 0.00590 0.00590 0.00820 0.00010 -0.00120 0.00030 Ca2 0.00660 0.00820 0.00770 -0.00140 -0.00080 -0.00020 Ca3 0.02070 0.00450 0.01290 0.00000 -0.00200 -0.00070 Ca4 0.00700 0.00540 0.00640 0.00050 -0.00060 -0.00040 Ca5 0.00660 0.00810 0.00710 -0.00040 -0.00110 0.00000 Ca6 0.00960 0.00580 0.00700 -0.00080 0.00020 -0.00060 Ca7 0.00720 0.01010 0.00890 0.00270 -0.00070 0.00230 Ca8 0.00600 0.00710 0.01090 -0.00040 -0.00040 -0.00170 P1 0.00640 0.00570 0.00570 -0.00020 -0.00070 -0.00020 P2 0.00800 0.00550 0.00610 -0.00060 0.00000 0.00000 P3 0.00590 0.00590 0.00510 -0.00040 -0.00080 0.00000 P4 0.00540 0.00560 0.00620 -0.00040 -0.00100 -0.00070 O11 0.01200 0.00500 0.00800 0.00300 -0.00300 -0.00100 O12 0.01000 0.02200 0.01300 -0.00600 -0.00100 0.00900 O13 0.01100 0.01200 0.01500 0.00200 -0.00500 -0.00300 O14 0.01600 0.01600 0.00600 -0.00500 0.00000 -0.00200 O21 0.01300 0.00900 0.00800 0.00100 0.00100 -0.00100 O22 0.01000 0.01100 0.02400 -0.00100 -0.00500 -0.00100 O23 0.01200 0.01000 0.01500 0.00500 -0.00100 -0.00400 O24 0.04100 0.01100 0.00600 -0.00800 0.00700 -0.00200 O31 0.01700 0.01000 0.00700 0.00300 0.00000 0.00200 O32 0.01700 0.01000 0.00700 0.00300 0.00000 0.00200 O33 0.00900 0.00900 0.03500 0.00000 0.00200 0.00400 O34 0.01400 0.01600 0.01300 0.00500 -0.00100 -0.00800 O41 0.01000 0.01700 0.01000 0.00100 0.00100 -0.00500 O42 0.02000 0.00300 0.01400 -0.00200 -0.00100 0.00100 O43 0.01500 0.00600 0.00800 0.00100 -0.00300 -0.00300 O44 0.01200 0.01300 0.01400 0.00000 -0.00800 0.00100 O1 0.01000 0.00700 0.00800 0.00000 0.00000 -0.00100 O2 0.01100 0.00600 0.00600 0.00100 -0.00200 -0.00100