U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ni2(SO4)3 by Materials Project
Abstract
Ni2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.08 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S6+ site, S6+ is bonded to four O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-779193
- 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; Ni2(SO4)3; Ni-O-S
- OSTI Identifier:
- 1306118
- DOI:
- https://doi.org/10.17188/1306118
Citation Formats
The Materials Project. Materials Data on Ni2(SO4)3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1306118.
The Materials Project. Materials Data on Ni2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1306118
The Materials Project. 2017.
"Materials Data on Ni2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1306118. https://www.osti.gov/servlets/purl/1306118. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1306118,
title = {Materials Data on Ni2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.08 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ni3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ni3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one S6+ atom.},
doi = {10.17188/1306118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 18 00:00:00 EDT 2017},
month = {Tue Jul 18 00:00:00 EDT 2017}
}