DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na8Ta7VO24 by Materials Project

Abstract

Na8Ta7VO24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.82 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TaO6 octahedra, and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.03 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. In the third Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra andmore » faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Ta5+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Ta5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-997599
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; Na8Ta7VO24; Na-O-Ta-V
OSTI Identifier:
1317258
DOI:
https://doi.org/10.17188/1317258

Citation Formats

The Materials Project. Materials Data on Na8Ta7VO24 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1317258.
The Materials Project. Materials Data on Na8Ta7VO24 by Materials Project. United States. doi:https://doi.org/10.17188/1317258
The Materials Project. 2017. "Materials Data on Na8Ta7VO24 by Materials Project". United States. doi:https://doi.org/10.17188/1317258. https://www.osti.gov/servlets/purl/1317258. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1317258,
title = {Materials Data on Na8Ta7VO24 by Materials Project},
author = {The Materials Project},
abstractNote = {Na8Ta7VO24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.82 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TaO6 octahedra, and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.03 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. In the third Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Ta5+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Ta5+ atoms.},
doi = {10.17188/1317258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}