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Title: Materials Data on Ba2V2CuClO8 by Materials Project

Abstract

Ba2V2CuO8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.20 Å. The Ba–Cl bond length is 3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.11 Å. There are one shorter (3.28 Å) and two longer (3.46 Å) Ba–Cl bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is three shortermore » (1.71 Å) and one longer (1.84 Å) V–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Cu3+ atom. Cl1- is bonded in a 2-coordinate geometry to four Ba2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1195300
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2V2CuClO8; Ba-Cl-Cu-O-V
OSTI Identifier:
1731409
DOI:
https://doi.org/10.17188/1731409

Citation Formats

The Materials Project. Materials Data on Ba2V2CuClO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731409.
The Materials Project. Materials Data on Ba2V2CuClO8 by Materials Project. United States. doi:https://doi.org/10.17188/1731409
The Materials Project. 2019. "Materials Data on Ba2V2CuClO8 by Materials Project". United States. doi:https://doi.org/10.17188/1731409. https://www.osti.gov/servlets/purl/1731409. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731409,
title = {Materials Data on Ba2V2CuClO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2V2CuO8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.20 Å. The Ba–Cl bond length is 3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.11 Å. There are one shorter (3.28 Å) and two longer (3.46 Å) Ba–Cl bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.71 Å) and one longer (1.84 Å) V–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Cu3+ atom. Cl1- is bonded in a 2-coordinate geometry to four Ba2+ atoms.},
doi = {10.17188/1731409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}