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

Title: Materials Data on V2(SO4)3 by Materials Project

Abstract

V2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.06 Å. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners withmore » four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom.« less

Publication Date:
Other Number(s):
mp-770389
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; V2(SO4)3; O-S-V
OSTI Identifier:
1299747
DOI:
10.17188/1299747

Citation Formats

The Materials Project. Materials Data on V2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299747.
The Materials Project. Materials Data on V2(SO4)3 by Materials Project. United States. doi:10.17188/1299747.
The Materials Project. 2020. "Materials Data on V2(SO4)3 by Materials Project". United States. doi:10.17188/1299747. https://www.osti.gov/servlets/purl/1299747. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1299747,
title = {Materials Data on V2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {V2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.06 Å. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom.},
doi = {10.17188/1299747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

Dataset:

Save / Share: