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Title: Materials Data on CaCr2O4 by Materials Project

Abstract

CaCr2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent CrO5 square pyramids, corners with five CrO4 tetrahedra, and an edgeedge with one CrO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.33–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.99 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.92–2.68 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids, a cornercorner with one CrO5 square pyramid, and corners with two equivalent CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.01 Å. In the third Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted CrO5 squaremore » pyramids that share corners with two equivalent CaO6 pentagonal pyramids, corners with three CrO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.93–2.33 Å. In the fourth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids, corners with two equivalent CrO5 square pyramids, and corners with two equivalent CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.88–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cr3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+ and three Cr3+ atoms.« less

Publication Date:
Other Number(s):
mp-996948
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; CaCr2O4; Ca-Cr-O
OSTI Identifier:
1317072
DOI:
https://doi.org/10.17188/1317072

Citation Formats

The Materials Project. Materials Data on CaCr2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317072.
The Materials Project. Materials Data on CaCr2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1317072
The Materials Project. 2020. "Materials Data on CaCr2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1317072. https://www.osti.gov/servlets/purl/1317072. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1317072,
title = {Materials Data on CaCr2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCr2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent CrO5 square pyramids, corners with five CrO4 tetrahedra, and an edgeedge with one CrO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.33–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.99 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.92–2.68 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids, a cornercorner with one CrO5 square pyramid, and corners with two equivalent CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.01 Å. In the third Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with two equivalent CaO6 pentagonal pyramids, corners with three CrO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.93–2.33 Å. In the fourth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids, corners with two equivalent CrO5 square pyramids, and corners with two equivalent CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.88–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cr3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+ and three Cr3+ atoms.},
doi = {10.17188/1317072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}