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Title: Materials Data on CsCrAs2O7 by Materials Project

Abstract

CsCrAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.48 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–54°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cr3+, andmore » one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Cr3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Cr3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Cr3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Cr3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1195248
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsCrAs2O7; As-Cr-Cs-O
OSTI Identifier:
1737997
DOI:
https://doi.org/10.17188/1737997

Citation Formats

The Materials Project. Materials Data on CsCrAs2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1737997.
The Materials Project. Materials Data on CsCrAs2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1737997
The Materials Project. 2020. "Materials Data on CsCrAs2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1737997. https://www.osti.gov/servlets/purl/1737997. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1737997,
title = {Materials Data on CsCrAs2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCrAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.48 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–54°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cr3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Cr3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Cr3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Cr3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Cr3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As5+ atoms.},
doi = {10.17188/1737997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}