24小时热门版块排行榜

返回列表

【悬赏金币】回答本帖问题，作者梦小艺将赠送您 100 个金币

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

梦小艺

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 397.4
帖子: 11
在线: 20小时
虫号: 4374219
注册: 2016-01-22
专业: 电化学

[求助] 求α－NaFeO2结构，cif文件已有1人参与

求α－NaFeO2结构，cif文件，几个网站上下载的晶型都不对，求助广大虫友

回复此楼

» 猜你喜欢

1楼 2023-05-31 19:10:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

jerryboy

木虫 (小有名气)

应助: 20 (小学生)
金币: 1554.9
红花: 19
帖子: 68
在线: 52小时
虫号: 195343
注册: 2006-02-23
性别: GG
专业: 金属结构材料

【答案】应助回帖

#### CIF created by Crystallographica 2 ####

data_Sodium Ferrate III Alpha

_audit_creation_method                   'Crystallographica 2'
_cell_angle_alpha                      90
_cell_angle_beta                         90
_cell_angle_gamma                      120
_cell_formula_units_Z                   3
_cell_length_a                         3.0221
_cell_length_b                         3.0221
_cell_length_c                         16.0817
_cell_volume                            127.198
_cgraph_comments                      'Sodium deintercalation from sodium iron oxide

'
_cgraph_title                         'Sodium Ferrate (III) - Alpha'
_chemical_formula_sum                   'Na (Fe O2)'
_symmetry_space_group_name_H-M          'R -3 m'
_symmetry_space_group_name_Hall       '-R 3 2"'

loop_
      _symmetry_equiv_pos_as_xyz
      'x, y, z'
      'x-1/3, y+1/3, z+1/3'
      'x+1/3, y-1/3, z-1/3'
      '-x, -y, -z'
      '-x-1/3, -y+1/3, -z+1/3'
      '-x+1/3, -y-1/3, -z-1/3'
      '-y, x-y, z'
      '-y-1/3, x-y+1/3, z+1/3'
      '-y+1/3, x-y-1/3, z-1/3'
      'y, -x+y, -z'
      'y-1/3, -x+y+1/3, -z+1/3'
      'y+1/3, -x+y-1/3, -z-1/3'
      '-x+y, -x, z'
      '-x+y-1/3, -x+1/3, z+1/3'
      '-x+y+1/3, -x-1/3, z-1/3'
      'x-y, x, -z'
      'x-y-1/3, x+1/3, -z+1/3'
      'x-y+1/3, x-1/3, -z-1/3'
      'x-y, -y, -z'
      'x-y-1/3, -y+1/3, -z+1/3'
      'x-y+1/3, -y-1/3, -z-1/3'
      '-x+y, y, z'
      '-x+y-1/3, y+1/3, z+1/3'
      '-x+y+1/3, y-1/3, z-1/3'
      '-x, -x+y, -z'
      '-x-1/3, -x+y+1/3, -z+1/3'
      '-x+1/3, -x+y-1/3, -z-1/3'
      'x, x-y, z'
      'x-1/3, x-y+1/3, z+1/3'
      'x+1/3, x-y-1/3, z-1/3'
      'y, x, -z'
      'y-1/3, x+1/3, -z+1/3'
      'y+1/3, x-1/3, -z-1/3'
      '-y, -x, z'
      '-y-1/3, -x+1/3, z+1/3'
      '-y+1/3, -x-1/3, z-1/3'

loop_
      _atom_site_label
      _atom_site_type_symbol
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_U_iso_or_equiv
      _atom_site_thermal_displace_type
      _atom_site_occupancy
      Na1 Na1+ 0 0 0 0.132984 Uiso 1
      Fe1 Fe3+ 0 0 0.5 0.00633257 Uiso 1
      O1 O2- 0 0 0.231 0.00633257 Uiso 1

_eof

#### End of Crystallographic Information File ####