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Title: Materials Data on V2Cu3H6O11 by Materials Project

Abstract

Cu3(OH)2V2O7(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight water molecules and one Cu3(OH)2V2O7 framework. In the Cu3(OH)2V2O7 framework, 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 six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners withmore » four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two V5+ atoms.« less

Publication Date:
Other Number(s):
mp-1204591
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; V2Cu3H6O11; Cu-H-O-V
OSTI Identifier:
1655886
DOI:
https://doi.org/10.17188/1655886

Citation Formats

The Materials Project. Materials Data on V2Cu3H6O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655886.
The Materials Project. Materials Data on V2Cu3H6O11 by Materials Project. United States. doi:https://doi.org/10.17188/1655886
The Materials Project. 2020. "Materials Data on V2Cu3H6O11 by Materials Project". United States. doi:https://doi.org/10.17188/1655886. https://www.osti.gov/servlets/purl/1655886. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1655886,
title = {Materials Data on V2Cu3H6O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3(OH)2V2O7(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight water molecules and one Cu3(OH)2V2O7 framework. In the Cu3(OH)2V2O7 framework, 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 six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two V5+ atoms.},
doi = {10.17188/1655886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}