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pipedream08

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[求助] 求助V2O5晶体结构已有1人参与

V2O5 的空间群是：pmmn，V和O的坐标是什么？谁能给个详细的坐标？

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1楼 2014-03-20 17:09:59

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wangningsir

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pipedream08: 金币+20 2014-03-21 09:06:57

COD ID: 9012221

#######################################################################
#
#                Cambridge Crystallographic Data Centre
#                               CCDC
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the
# Cambridge Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting from
# the CCDC's data processing and validation procedures. Files generated from
# CSD entries are Copyright 2014 Cambridge Crystallographic Data Centre. They
# may be used in bona fide research applications only, and may not be copied or
# further disseminated in any form, whether machine-readable or not, except for
# the purposes of generating routine backup copies on your local computer
# system.
#
# Files arising from any other source may also contain material that is the
# copyright of third parties, including the originator, and you should check
# with the originator concerning the permitted uses of the information
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_9012221
_symmetry_cell_setting          orthorhombic
_symmetry_space_group_name_H-M 'P m m n'
_symmetry_Int_Tables_number    59
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,z
3 -x,1/2+y,-z
4 1/2-x,y,z
5 1/2+x,-y,-z
6 1/2+x,1/2+y,-z
7 1/2-x,1/2-y,z
8 -x,-y,-z
_cell_length_a                11.544
_cell_length_b                3.571
_cell_length_c                4.383
_cell_angle_alpha             90
_cell_angle_beta                90
_cell_angle_gamma             90
_cell_volume                   180.683
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V V 0.60123 0.25000 0.10860
O1 O 0.43090 0.25000 -0.00280
O2 O 0.60450 0.25000 0.46970
O3 O 0.75000 0.25000 0.00080
V V 0.89877 0.25000 0.10860
O1 O 1.06910 0.25000 -0.00280
O2 O 0.89550 0.25000 0.46970
V V 0.39877 -0.25000 -0.10860
V V 0.39877 0.75000 -0.10860
V V 1.10123 -0.25000 -0.10860
V V 1.10123 0.75000 -0.10860
O1 O 0.56910 -0.25000 0.00280
O1 O 0.56910 0.75000 0.00280
O1 O 0.93090 -0.25000 0.00280
O1 O 0.93090 0.75000 0.00280

#END

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