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Title: Materials Data on KRbMnV2O7 by Materials Project

Abstract

RbKV2MnO7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.98 Å) and four longer (3.04 Å) Rb–O bond lengths. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Mn–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one V5+, and one Mn2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1211605
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; KRbMnV2O7; K-Mn-O-Rb-V
OSTI Identifier:
1738674
DOI:
https://doi.org/10.17188/1738674

Citation Formats

The Materials Project. Materials Data on KRbMnV2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738674.
The Materials Project. Materials Data on KRbMnV2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1738674
The Materials Project. 2020. "Materials Data on KRbMnV2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1738674. https://www.osti.gov/servlets/purl/1738674. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738674,
title = {Materials Data on KRbMnV2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {RbKV2MnO7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.98 Å) and four longer (3.04 Å) Rb–O bond lengths. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Mn–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one V5+, and one Mn2+ atom.},
doi = {10.17188/1738674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}