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Title: Materials Data on BaV2Cu(AgO4)2 by Materials Project

Abstract

BaV2Cu(AgO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.14 Å. 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 CuO6 octahedra and corners with three equivalent AgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of V–O bond distances ranging from 1.71–1.79 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 and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with three equivalent CuO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–85°. There are a spread of Ag–O bond distances rangingmore » from 2.33–2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent VO4 tetrahedra and corners with six equivalent AgO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.53 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one V5+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, two equivalent Ag1+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-1192702
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; BaV2Cu(AgO4)2; Ag-Ba-Cu-O-V
OSTI Identifier:
1729007
DOI:
https://doi.org/10.17188/1729007

Citation Formats

The Materials Project. Materials Data on BaV2Cu(AgO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729007.
The Materials Project. Materials Data on BaV2Cu(AgO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729007
The Materials Project. 2020. "Materials Data on BaV2Cu(AgO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729007. https://www.osti.gov/servlets/purl/1729007. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1729007,
title = {Materials Data on BaV2Cu(AgO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaV2Cu(AgO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.14 Å. 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 CuO6 octahedra and corners with three equivalent AgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of V–O bond distances ranging from 1.71–1.79 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 and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with three equivalent CuO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–85°. There are a spread of Ag–O bond distances ranging from 2.33–2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent VO4 tetrahedra and corners with six equivalent AgO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.53 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one V5+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, two equivalent Ag1+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom.},
doi = {10.17188/1729007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}