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Title: Materials Data on Cs2Mn2Cr3O12 by Materials Project

Abstract

Cs2Cr3Mn2O12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.50 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–45°. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.18 Å) Mn–O bond lengths. There are four inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cr6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Cr6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Cr6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Cr6+, and one Mn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214390
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; Cs2Mn2Cr3O12; Cr-Cs-Mn-O
OSTI Identifier:
1740303
DOI:
https://doi.org/10.17188/1740303

Citation Formats

The Materials Project. Materials Data on Cs2Mn2Cr3O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740303.
The Materials Project. Materials Data on Cs2Mn2Cr3O12 by Materials Project. United States. doi:https://doi.org/10.17188/1740303
The Materials Project. 2020. "Materials Data on Cs2Mn2Cr3O12 by Materials Project". United States. doi:https://doi.org/10.17188/1740303. https://www.osti.gov/servlets/purl/1740303. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1740303,
title = {Materials Data on Cs2Mn2Cr3O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Cr3Mn2O12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.50 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–45°. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.18 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cr6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Cr6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Cr6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Cr6+, and one Mn2+ atom.},
doi = {10.17188/1740303},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}