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Title: Materials Data on CsK2LaV2O8 by Materials Project

Abstract

CsK2LaV2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.47 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.24 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.33 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with five VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with twomore » equivalent LaO7 pentagonal bipyramids and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, four K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one La3+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one La3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three K1+, one La3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two K1+, one La3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one K1+, one La3+, and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1213137
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; CsK2LaV2O8; Cs-K-La-O-V
OSTI Identifier:
1745920
DOI:
https://doi.org/10.17188/1745920

Citation Formats

The Materials Project. Materials Data on CsK2LaV2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745920.
The Materials Project. Materials Data on CsK2LaV2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1745920
The Materials Project. 2020. "Materials Data on CsK2LaV2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1745920. https://www.osti.gov/servlets/purl/1745920. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745920,
title = {Materials Data on CsK2LaV2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {CsK2LaV2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.47 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.24 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.33 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with five VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, four K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one La3+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one La3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three K1+, one La3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two K1+, one La3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one K1+, one La3+, and one V5+ atom.},
doi = {10.17188/1745920},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}