skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaCrAsO5 by Materials Project

Abstract

CaCrAsO5 is Esseneite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.77 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Cr3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to twomore » equivalent Ca2+, one Cr3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Cr3+ atoms.« less

Publication Date:
Other Number(s):
mvc-5561
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; CaCrAsO5; As-Ca-Cr-O
OSTI Identifier:
1321412
DOI:
https://doi.org/10.17188/1321412

Citation Formats

The Materials Project. Materials Data on CaCrAsO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321412.
The Materials Project. Materials Data on CaCrAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321412
The Materials Project. 2020. "Materials Data on CaCrAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321412. https://www.osti.gov/servlets/purl/1321412. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1321412,
title = {Materials Data on CaCrAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCrAsO5 is Esseneite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.77 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Cr3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cr3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Cr3+ atoms.},
doi = {10.17188/1321412},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}