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Title: Materials Data on SrCaNbCrO6 by Materials Project

Abstract

SrCaNbCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Nb5+, and one Cr3+ atom. In the third O2- site,more » O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Nb5+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom.« less

Publication Date:
Other Number(s):
mp-1218539
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; SrCaNbCrO6; Ca-Cr-Nb-O-Sr
OSTI Identifier:
1716475
DOI:
https://doi.org/10.17188/1716475

Citation Formats

The Materials Project. Materials Data on SrCaNbCrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716475.
The Materials Project. Materials Data on SrCaNbCrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1716475
The Materials Project. 2020. "Materials Data on SrCaNbCrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1716475. https://www.osti.gov/servlets/purl/1716475. Pub date:Wed Jun 03 00:00:00 EDT 2020
@article{osti_1716475,
title = {Materials Data on SrCaNbCrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaNbCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Nb5+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Nb5+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom.},
doi = {10.17188/1716475},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}