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Title: Materials Data on V3As2O9 by Materials Project

Abstract

V3As2O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–45°. There are a spread of V–O bond distances ranging from 1.69–2.19 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of V–O bond distances ranging from 1.71–2.22 Å. There are two inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.84 Å) As–O bond length. In the second As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shortermore » (1.78 Å) and two longer (1.86 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one As+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1216491
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; V3As2O9; As-O-V
OSTI Identifier:
1732544
DOI:
https://doi.org/10.17188/1732544

Citation Formats

The Materials Project. Materials Data on V3As2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732544.
The Materials Project. Materials Data on V3As2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1732544
The Materials Project. 2020. "Materials Data on V3As2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1732544. https://www.osti.gov/servlets/purl/1732544. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732544,
title = {Materials Data on V3As2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {V3As2O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–45°. There are a spread of V–O bond distances ranging from 1.69–2.19 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of V–O bond distances ranging from 1.71–2.22 Å. There are two inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.84 Å) As–O bond length. In the second As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.86 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one As+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As+1.50+ atom.},
doi = {10.17188/1732544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}