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Title: Materials Data on KTaV2O8 by Materials Project

Abstract

KTaV2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.33 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.98–2.00 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 TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one V5+ atom. In the second O2- site, O2- is bonded in a distortedmore » linear geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194599
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; KTaV2O8; K-O-Ta-V
OSTI Identifier:
1712169
DOI:
https://doi.org/10.17188/1712169

Citation Formats

The Materials Project. Materials Data on KTaV2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1712169.
The Materials Project. Materials Data on KTaV2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1712169
The Materials Project. 2020. "Materials Data on KTaV2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1712169. https://www.osti.gov/servlets/purl/1712169. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1712169,
title = {Materials Data on KTaV2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {KTaV2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.33 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.98–2.00 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 TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one V5+ atom.},
doi = {10.17188/1712169},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}