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Title: Materials Data on Rb2Cr2As2O9 by Materials Project

Abstract

Rb2Cr2As2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.14 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AsO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.12 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 five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°.more » There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Cr3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cr3+, and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622624
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; Rb2Cr2As2O9; As-Cr-O-Rb
OSTI Identifier:
1278151
DOI:
10.17188/1278151

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb2Cr2As2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278151.
Persson, Kristin, & Project, Materials. Materials Data on Rb2Cr2As2O9 by Materials Project. United States. doi:10.17188/1278151.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb2Cr2As2O9 by Materials Project". United States. doi:10.17188/1278151. https://www.osti.gov/servlets/purl/1278151. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1278151,
title = {Materials Data on Rb2Cr2As2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2Cr2As2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.14 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AsO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.12 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 five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Cr3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cr3+, and one As5+ atom.},
doi = {10.17188/1278151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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