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Title: Materials Data on Ba5Cr3ClO12 by Materials Project

Abstract

Ba5Cr3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.17 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- and one Cl1- atom to form distorted BaClO6 pentagonal bipyramids that share corners with six equivalent BaClO6 pentagonal bipyramids, corners with four equivalent CrO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.64–3.09 Å. The Ba–Cl bond length is 2.94 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent BaClO6 pentagonal bipyramids and an edgeedge with one BaClO6 pentagonal bipyramid. There is two shorter (1.72 Å) and two longer (1.75 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr5+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Cr5+ atom to form distorted edge-sharing OBa3Cr tetrahedra. In the thirdmore » O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr5+ atom. Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-1214675
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; Ba5Cr3ClO12; Ba-Cl-Cr-O
OSTI Identifier:
1682699
DOI:
https://doi.org/10.17188/1682699

Citation Formats

The Materials Project. Materials Data on Ba5Cr3ClO12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1682699.
The Materials Project. Materials Data on Ba5Cr3ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1682699
The Materials Project. 2019. "Materials Data on Ba5Cr3ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1682699. https://www.osti.gov/servlets/purl/1682699. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1682699,
title = {Materials Data on Ba5Cr3ClO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Cr3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.17 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- and one Cl1- atom to form distorted BaClO6 pentagonal bipyramids that share corners with six equivalent BaClO6 pentagonal bipyramids, corners with four equivalent CrO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.64–3.09 Å. The Ba–Cl bond length is 2.94 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent BaClO6 pentagonal bipyramids and an edgeedge with one BaClO6 pentagonal bipyramid. There is two shorter (1.72 Å) and two longer (1.75 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr5+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Cr5+ atom to form distorted edge-sharing OBa3Cr tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr5+ atom. Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.},
doi = {10.17188/1682699},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}