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Title: Materials Data on Ca5Cr3ClO12 by Materials Project

Abstract

Ca5(CrO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.44 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. Both Ca–Cl bond lengths are 3.09 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr5+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Cr5+ atom to form distorted OCa3Cr tetrahedra that share corners with two equivalent ClCa6 octahedra and edges with two equivalent OCa3Cr tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Cr5+ atom. Cl1- ismore » bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent OCa3Cr tetrahedra and faces with two equivalent ClCa6 octahedra.« less

Publication Date:
Other Number(s):
mp-1196512
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; Ca5Cr3ClO12; Ca-Cl-Cr-O
OSTI Identifier:
1727043
DOI:
https://doi.org/10.17188/1727043

Citation Formats

The Materials Project. Materials Data on Ca5Cr3ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727043.
The Materials Project. Materials Data on Ca5Cr3ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1727043
The Materials Project. 2020. "Materials Data on Ca5Cr3ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1727043. https://www.osti.gov/servlets/purl/1727043. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1727043,
title = {Materials Data on Ca5Cr3ClO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5(CrO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.44 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. Both Ca–Cl bond lengths are 3.09 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr5+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Cr5+ atom to form distorted OCa3Cr tetrahedra that share corners with two equivalent ClCa6 octahedra and edges with two equivalent OCa3Cr tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Cr5+ atom. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent OCa3Cr tetrahedra and faces with two equivalent ClCa6 octahedra.},
doi = {10.17188/1727043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}