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[求助]
求α-Zr(HPO₄)₂·H₂O的cif文件已有1人参与
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求 α-Zr(HPO₄ ₂·H₂O的cif文件，这个网址有https://materials.springer.com/i ... hic/docs/sd_1236682，可是没有权限，不能下载，请好心虫友帮忙 |
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urumqi
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感谢参与，应助指数 +1
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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'sm_isp_SD1236682-standardized_unitcell' _cell_length_a 8.359300 _cell_length_b 4.912300 _cell_length_c 14.725700 _cell_angle_alpha 90.000000 _cell_angle_beta 112.529999 _cell_angle_gamma 90.000000 _cell_volume 558.536854 _space_group_name_H-M_alt 'P 2 1/c' _space_group_IT_number 14 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2t, -z+1/2t' 'x, -y+1/2t, z+1/2t' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol P2 1.0 0.012300 0.253000 0.130300 Uiso ? P O5 1.0 0.042000 0.035000 0.413000 Uiso ? O O7 1.0 0.088400 0.249000 0.243100 Uiso ? O O4 1.0 0.120600 0.104000 0.083900 Uiso ? O O6 1.0 0.162400 0.641000 0.393000 Uiso ? O Zr1 1.0 0.246000 0.256100 0.497000 Uiso ? Zr O8 1.0 0.316100 0.588000 0.071100 Uiso ? O O11 1.0 0.346600 0.149000 0.383300 Uiso ? O O9 1.0 0.471000 0.044000 0.090000 Uiso ? O O10 1.0 0.438500 0.249000 0.269500 Uiso ? O P3 1.0 0.514300 0.250000 0.382600 Uiso ? P O12 1.0 0.739000 0.253000 0.243000 Uiso ? O #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_2 _chemical_name_common 'sm_isp_SD1236682-published_cell' _cell_length_a 8.3593(4) _cell_length_b 4.9123(2) _cell_length_c 13.8705(15) _cell_angle_alpha 90.000000 _cell_angle_beta 101.296(9) _cell_angle_gamma 90.000000 _cell_volume 558.536207 _space_group_name_H-M_alt 'P 2 1/n' _space_group_IT_number 14 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2t, -z+1/2t' 'x, -y+1/2t, z+1/2t' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Zr1 1.0 0.251(12) 0.244(3) 0.497(10) Uiso ? Zr P2 1.0 0.38(3) 0.747(6) 0.3697(14) Uiso ? P P3 1.0 -0.1317(18) 0.25(5) 0.3826(14) Uiso ? P O4 1.0 0.537(4) 0.896(5) 0.416(4) Uiso ? O O5 1.0 0.371(5) 0.465(6) 0.413(4) Uiso ? O O6 1.0 0.231(4) 0.859(6) 0.393(4) Uiso ? O O7 1.0 0.345(4) 0.751(10) 0.2569(17) Uiso ? O O8 1.0 -0.255(4) 0.412(5) 0.429(4) Uiso ? O O9 1.0 -0.119(5) -0.044(6) 0.41(4) Uiso ? O O10 1.0 -0.169(4) 0.251(12) 0.2695(17) Uiso ? O O11 1.0 0.037(3) 0.351(5) 0.383(4) Uiso ? O O12 1.0 -0.004(7) 0.747(10) 0.257(4) Uiso ? O #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_3 _chemical_name_common 'sm_isp_SD1236682-niggli_reduced_cell' _cell_length_a 4.912300 _cell_length_b 8.359300 _cell_length_c 13.870500 _cell_angle_alpha 101.295998 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 558.536207 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol |
2楼2025-04-09 12:40:23
3楼2025-04-12 14:46:48