U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Bi2(SO4)3 by Materials Project
Abstract
Bi2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-768490
- 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; Bi2(SO4)3; Bi-O-S
- OSTI Identifier:
- 1298436
- DOI:
- https://doi.org/10.17188/1298436
Citation Formats
The Materials Project. Materials Data on Bi2(SO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1298436.
The Materials Project. Materials Data on Bi2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1298436
The Materials Project. 2020.
"Materials Data on Bi2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1298436. https://www.osti.gov/servlets/purl/1298436. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298436,
title = {Materials Data on Bi2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom.},
doi = {10.17188/1298436},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}