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Title: Materials Data on BaCr10O15 by Materials Project

Abstract

BaCr10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with sixteen CrO6 octahedra, edges with six CrO6 octahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.97–2.22 Å. In the third Cr+2.80+ site,more » Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with seven CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with six CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Cr–O bond distances ranging from 2.06–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms. In the second O2- site, O2- is bonded to six Cr+2.80+ atoms to form edge-sharing OCr6 octahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr+2.80+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and four Cr+2.80+ atoms to form distorted OBaCr4 trigonal pyramids that share corners with two equivalent OBaCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with two equivalent OBaCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms.« less

Publication Date:
Other Number(s):
mp-19500
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; BaCr10O15; Ba-Cr-O
OSTI Identifier:
1194648
DOI:
https://doi.org/10.17188/1194648

Citation Formats

The Materials Project. Materials Data on BaCr10O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194648.
The Materials Project. Materials Data on BaCr10O15 by Materials Project. United States. doi:https://doi.org/10.17188/1194648
The Materials Project. 2020. "Materials Data on BaCr10O15 by Materials Project". United States. doi:https://doi.org/10.17188/1194648. https://www.osti.gov/servlets/purl/1194648. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1194648,
title = {Materials Data on BaCr10O15 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCr10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with sixteen CrO6 octahedra, edges with six CrO6 octahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.97–2.22 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with seven CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with six CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Cr–O bond distances ranging from 2.06–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms. In the second O2- site, O2- is bonded to six Cr+2.80+ atoms to form edge-sharing OCr6 octahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr+2.80+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and four Cr+2.80+ atoms to form distorted OBaCr4 trigonal pyramids that share corners with two equivalent OBaCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with two equivalent OBaCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms.},
doi = {10.17188/1194648},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}