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Title: Materials Data on Ta2CrNO5 by Materials Project

Abstract

Ta2CrNO5 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four equivalent TaNO5 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaNO5 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Ta–N bond length is 1.95 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.11 Å. Cr3+ is bonded to one N3- and five O2- atoms to form CrNO5 octahedra that share corners with eight equivalent TaNO5 octahedra and edges with two equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Cr–N bond length is 2.04 Å. There are four shorter (2.05 Å) and one longer (2.06 Å) Cr–O bond lengths. N3- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distortedmore » trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom.« less

Publication Date:
Other Number(s):
mp-849504
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; Ta2CrNO5; Cr-N-O-Ta
OSTI Identifier:
1308296
DOI:
https://doi.org/10.17188/1308296

Citation Formats

The Materials Project. Materials Data on Ta2CrNO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308296.
The Materials Project. Materials Data on Ta2CrNO5 by Materials Project. United States. doi:https://doi.org/10.17188/1308296
The Materials Project. 2020. "Materials Data on Ta2CrNO5 by Materials Project". United States. doi:https://doi.org/10.17188/1308296. https://www.osti.gov/servlets/purl/1308296. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1308296,
title = {Materials Data on Ta2CrNO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2CrNO5 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four equivalent TaNO5 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaNO5 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Ta–N bond length is 1.95 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.11 Å. Cr3+ is bonded to one N3- and five O2- atoms to form CrNO5 octahedra that share corners with eight equivalent TaNO5 octahedra and edges with two equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Cr–N bond length is 2.04 Å. There are four shorter (2.05 Å) and one longer (2.06 Å) Cr–O bond lengths. N3- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom.},
doi = {10.17188/1308296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}