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Title: Materials Data on K3ScV2O8 by Materials Project

Abstract

K3ScV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.19 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.10 Å) and six longer (3.40 Å) K–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Sc–O bond lengths are 2.13 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+more » and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Sc3+, and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1104363
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; K3ScV2O8; K-O-Sc-V
OSTI Identifier:
1746585
DOI:
https://doi.org/10.17188/1746585

Citation Formats

The Materials Project. Materials Data on K3ScV2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746585.
The Materials Project. Materials Data on K3ScV2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1746585
The Materials Project. 2020. "Materials Data on K3ScV2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1746585. https://www.osti.gov/servlets/purl/1746585. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1746585,
title = {Materials Data on K3ScV2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {K3ScV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.19 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.10 Å) and six longer (3.40 Å) K–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Sc–O bond lengths are 2.13 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Sc3+, and one V5+ atom.},
doi = {10.17188/1746585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}