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[求助]
求助cubic結(jié)構(gòu)的Ba2LaF7的cif文件
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最近做出了ba2laf7晶體,但是找不到cif文件沒法進(jìn)行下一步工作,看小木蟲上蟲友說icsd能找到,結(jié)果找半天沒有,希望有用過的幫忙發(fā)一份,謝謝! 郵箱:3236748622@qq.com 有能在BaF2基礎(chǔ)上用La取代部分Ba獲得的cif文件也可以。 |
木蟲 (小有名氣)
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誠如樓主所言,立方結(jié)構(gòu)Ba2LaF7,ICSD數(shù)據(jù)庫還未收錄。經(jīng)查,有一剛接收的文獻(xiàn)利用X-ray結(jié)構(gòu)精修的手段獲得了該結(jié)構(gòu)的晶體學(xué)信息。以下是本人所建立的CIF文件, 利用了Diamond3 軟件,晶體學(xué)數(shù)據(jù)來自文獻(xiàn)中的表2: Li, Z., Zhou, D., Yang, Y., Ren, P., Zhu, R., Han, T. and Qiu, J., 2018. Effects of crystal structure transformation on cooperative up-conversion luminescence in the Tb3+-Yb3+ co-doped oxyfluoride glass-ceramics. Journal of Alloys and Compounds, 731, pp.1044-1052. ------------Start-------------------------- data_Ba2LaF7-FCC _audit_creation_method 'Created with CONVERT.DLL (www.crystalimpact.com)' _audit_creation_date 2008-08-30 _audit_update_record 2008-08-30 _chemical_formula_sum 'Ba2.667 La1.333 F9.251' _chemical_formula_weight 727.170 _cell_length_a 6.0550 _cell_length_b 6.0550 _cell_length_c 6.0550 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_int_tables_number 225 _symmetry_space_group_name_H-M 'F m -3 m' _symmetry_space_group_name_Hall '-F_4_2_3' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x,z 3 -x,-y,z 4 y,-x,z 5 x,-z,y 6 x,-y,-z 7 x,z,-y 8 z,y,-x 9 -x,y,-z 10 -z,y,x 11 z,x,y 12 y,z,x 13 -y,-z,x 14 z,-x,-y 15 -y,z,-x 16 -z,-x,y 17 -z,x,-y 18 y,-z,-x 19 y,x,-z 20 -y,-x,-z 21 -x,z,y 22 -x,-z,-y 23 z,-y,x 24 -z,-y,-x 25 -x,-y,-z 26 y,-x,-z 27 x,y,-z 28 -y,x,-z 29 -x,z,-y 30 -x,y,z 31 -x,-z,y 32 -z,-y,x 33 x,-y,z 34 z,-y,-x 35 -z,-x,-y 36 -y,-z,-x 37 y,z,-x 38 -z,x,y 39 y,-z,x 40 z,x,-y 41 z,-x,y 42 -y,z,x 43 -y,-x,z 44 y,x,z 45 x,-z,-y 46 x,z,y 47 -z,y,-x 48 z,y,x 49 x,1/2+y,1/2+z 50 -y,1/2+x,1/2+z 51 -x,1/2-y,1/2+z 52 y,1/2-x,1/2+z 53 x,1/2-z,1/2+y 54 x,1/2-y,1/2-z 55 x,1/2+z,1/2-y 56 z,1/2+y,1/2-x 57 -x,1/2+y,1/2-z 58 -z,1/2+y,1/2+x 59 z,1/2+x,1/2+y 60 y,1/2+z,1/2+x 61 -y,1/2-z,1/2+x 62 z,1/2-x,1/2-y 63 -y,1/2+z,1/2-x 64 -z,1/2-x,1/2+y 65 -z,1/2+x,1/2-y 66 y,1/2-z,1/2-x 67 y,1/2+x,1/2-z 68 -y,1/2-x,1/2-z 69 -x,1/2+z,1/2+y 70 -x,1/2-z,1/2-y 71 z,1/2-y,1/2+x 72 -z,1/2-y,1/2-x 73 -x,1/2-y,1/2-z 74 y,1/2-x,1/2-z 75 x,1/2+y,1/2-z 76 -y,1/2+x,1/2-z 77 -x,1/2+z,1/2-y 78 -x,1/2+y,1/2+z 79 -x,1/2-z,1/2+y 80 -z,1/2-y,1/2+x 81 x,1/2-y,1/2+z 82 z,1/2-y,1/2-x 83 -z,1/2-x,1/2-y 84 -y,1/2-z,1/2-x 85 y,1/2+z,1/2-x 86 -z,1/2+x,1/2+y 87 y,1/2-z,1/2+x 88 z,1/2+x,1/2-y 89 z,1/2-x,1/2+y 90 -y,1/2+z,1/2+x 91 -y,1/2-x,1/2+z 92 y,1/2+x,1/2+z 93 x,1/2-z,1/2-y 94 x,1/2+z,1/2+y 95 -z,1/2+y,1/2-x 96 z,1/2+y,1/2+x 97 1/2+x,y,1/2+z 98 1/2-y,x,1/2+z 99 1/2-x,-y,1/2+z 100 1/2+y,-x,1/2+z 101 1/2+x,-z,1/2+y 102 1/2+x,-y,1/2-z 103 1/2+x,z,1/2-y 104 1/2+z,y,1/2-x 105 1/2-x,y,1/2-z 106 1/2-z,y,1/2+x 107 1/2+z,x,1/2+y 108 1/2+y,z,1/2+x 109 1/2-y,-z,1/2+x 110 1/2+z,-x,1/2-y 111 1/2-y,z,1/2-x 112 1/2-z,-x,1/2+y 113 1/2-z,x,1/2-y 114 1/2+y,-z,1/2-x 115 1/2+y,x,1/2-z 116 1/2-y,-x,1/2-z 117 1/2-x,z,1/2+y 118 1/2-x,-z,1/2-y 119 1/2+z,-y,1/2+x 120 1/2-z,-y,1/2-x 121 1/2-x,-y,1/2-z 122 1/2+y,-x,1/2-z 123 1/2+x,y,1/2-z 124 1/2-y,x,1/2-z 125 1/2-x,z,1/2-y 126 1/2-x,y,1/2+z 127 1/2-x,-z,1/2+y 128 1/2-z,-y,1/2+x 129 1/2+x,-y,1/2+z 130 1/2+z,-y,1/2-x 131 1/2-z,-x,1/2-y 132 1/2-y,-z,1/2-x 133 1/2+y,z,1/2-x 134 1/2-z,x,1/2+y 135 1/2+y,-z,1/2+x 136 1/2+z,x,1/2-y 137 1/2+z,-x,1/2+y 138 1/2-y,z,1/2+x 139 1/2-y,-x,1/2+z 140 1/2+y,x,1/2+z 141 1/2+x,-z,1/2-y 142 1/2+x,z,1/2+y 143 1/2-z,y,1/2-x 144 1/2+z,y,1/2+x 145 1/2+x,1/2+y,z 146 1/2-y,1/2+x,z 147 1/2-x,1/2-y,z 148 1/2+y,1/2-x,z 149 1/2+x,1/2-z,y 150 1/2+x,1/2-y,-z 151 1/2+x,1/2+z,-y 152 1/2+z,1/2+y,-x 153 1/2-x,1/2+y,-z 154 1/2-z,1/2+y,x 155 1/2+z,1/2+x,y 156 1/2+y,1/2+z,x 157 1/2-y,1/2-z,x 158 1/2+z,1/2-x,-y 159 1/2-y,1/2+z,-x 160 1/2-z,1/2-x,y 161 1/2-z,1/2+x,-y 162 1/2+y,1/2-z,-x 163 1/2+y,1/2+x,-z 164 1/2-y,1/2-x,-z 165 1/2-x,1/2+z,y 166 1/2-x,1/2-z,-y 167 1/2+z,1/2-y,x 168 1/2-z,1/2-y,-x 169 1/2-x,1/2-y,-z 170 1/2+y,1/2-x,-z 171 1/2+x,1/2+y,-z 172 1/2-y,1/2+x,-z 173 1/2-x,1/2+z,-y 174 1/2-x,1/2+y,z 175 1/2-x,1/2-z,y 176 1/2-z,1/2-y,x 177 1/2+x,1/2-y,z 178 1/2+z,1/2-y,-x 179 1/2-z,1/2-x,-y 180 1/2-y,1/2-z,-x 181 1/2+y,1/2+z,-x 182 1/2-z,1/2+x,y 183 1/2+y,1/2-z,x 184 1/2+z,1/2+x,-y 185 1/2+z,1/2-x,y 186 1/2-y,1/2+z,x 187 1/2-y,1/2-x,z 188 1/2+y,1/2+x,z 189 1/2+x,1/2-z,-y 190 1/2+x,1/2+z,y 191 1/2-z,1/2+y,-x 192 1/2+z,1/2+y,x loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Ba ? 1.200 La ? 1.200 F ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Ba1 Ba 0.0000 0.0000 0.0000 0.667 4 a ? d ? ? La1 La 0.0000 0.0000 0.0000 0.333 4 a ? d ? ? F1 F 0.2500 0.2500 0.2500 0.629 8 c ? d ? ? F2 F 0.5000 0.3163 0.3163 0.088 48 i ? d ? ? -------------End------------------------- 可以把上述文本粘貼記事本,然后保存為txt格式,最后把后綴名改為cif即可。 |

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