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Title: Materials Data on V4Cu9(ClO9)2 by Materials Project

Abstract

V4Cu9(O9Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 three equivalent CuClO4 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuClO4 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.62 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted CuClO4 trigonal bipyramids that share corners with four VO4 tetrahedra and an edgeedge with one CuClO4 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.06 Å. The Cu–Cl bond length is 2.54 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and onemore » Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. The Cu–Cl bond length is 3.03 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Cl bond lengths are 2.92 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.96 Å. In the sixth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.06 Å) Cu–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to four Cu2+ atoms to form distorted corner-sharing OCu4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. Cl1- is bonded in a 1-coordinate geometry to four Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-1196185
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; V4Cu9(ClO9)2; Cl-Cu-O-V
OSTI Identifier:
1678643
DOI:
https://doi.org/10.17188/1678643

Citation Formats

The Materials Project. Materials Data on V4Cu9(ClO9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678643.
The Materials Project. Materials Data on V4Cu9(ClO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1678643
The Materials Project. 2020. "Materials Data on V4Cu9(ClO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1678643. https://www.osti.gov/servlets/purl/1678643. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1678643,
title = {Materials Data on V4Cu9(ClO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V4Cu9(O9Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 three equivalent CuClO4 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuClO4 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.62 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted CuClO4 trigonal bipyramids that share corners with four VO4 tetrahedra and an edgeedge with one CuClO4 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.06 Å. The Cu–Cl bond length is 2.54 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. The Cu–Cl bond length is 3.03 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Cl bond lengths are 2.92 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.96 Å. In the sixth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.06 Å) Cu–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to four Cu2+ atoms to form distorted corner-sharing OCu4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. Cl1- is bonded in a 1-coordinate geometry to four Cu2+ atoms.},
doi = {10.17188/1678643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}