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Title: Materials Data on V2Cu(PO5)2 by Materials Project

Abstract

V2Cu(PO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.02–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedramore » tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-646720
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; V2Cu(PO5)2; Cu-O-P-V
OSTI Identifier:
1280647
DOI:
https://doi.org/10.17188/1280647

Citation Formats

The Materials Project. Materials Data on V2Cu(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280647.
The Materials Project. Materials Data on V2Cu(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1280647
The Materials Project. 2020. "Materials Data on V2Cu(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1280647. https://www.osti.gov/servlets/purl/1280647. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280647,
title = {Materials Data on V2Cu(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V2Cu(PO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.02–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom.},
doi = {10.17188/1280647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}