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Title: Materials Data on V2Cu2O7 by Materials Project

Abstract

Cu2V2O7 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 four equivalent CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent CuO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distortedmore » CuO6 octahedra that share corners with seven VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu2+ atom. 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 distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one Cu2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-687096
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; V2Cu2O7; Cu-O-V
OSTI Identifier:
1284417
DOI:
10.17188/1284417

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V2Cu2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284417.
Persson, Kristin, & Project, Materials. Materials Data on V2Cu2O7 by Materials Project. United States. doi:10.17188/1284417.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on V2Cu2O7 by Materials Project". United States. doi:10.17188/1284417. https://www.osti.gov/servlets/purl/1284417. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1284417,
title = {Materials Data on V2Cu2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2V2O7 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 four equivalent CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent CuO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with seven VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu2+ atom. 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 distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one Cu2+ atom.},
doi = {10.17188/1284417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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