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Title: Materials Data on K2MgV2O7 by Materials Project

Abstract

K2MgV2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.19 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (2.97 Å) K–O bond lengths. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Mg–O bond lengths are 1.99 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 MgO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bentmore » 120 degrees geometry to two K1+, one Mg2+, and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-19459
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; K2MgV2O7; K-Mg-O-V
OSTI Identifier:
1194470
DOI:
https://doi.org/10.17188/1194470

Citation Formats

The Materials Project. Materials Data on K2MgV2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194470.
The Materials Project. Materials Data on K2MgV2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1194470
The Materials Project. 2020. "Materials Data on K2MgV2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1194470. https://www.osti.gov/servlets/purl/1194470. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1194470,
title = {Materials Data on K2MgV2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MgV2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.19 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (2.97 Å) K–O bond lengths. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Mg–O bond lengths are 1.99 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 MgO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Mg2+, and one V5+ atom.},
doi = {10.17188/1194470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}