Materials Data on Ni3Se4(ClO5)2 by Materials Project
Abstract
Ni3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. All Ni–O bond lengths are 2.13 Å. Both Ni–Cl bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.49 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Ni2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1105005
- 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; Ni3Se4(ClO5)2; Cl-Ni-O-Se
- OSTI Identifier:
- 1726831
- DOI:
- https://doi.org/10.17188/1726831
Citation Formats
The Materials Project. Materials Data on Ni3Se4(ClO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1726831.
The Materials Project. Materials Data on Ni3Se4(ClO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1726831
The Materials Project. 2020.
"Materials Data on Ni3Se4(ClO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1726831. https://www.osti.gov/servlets/purl/1726831. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1726831,
title = {Materials Data on Ni3Se4(ClO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. All Ni–O bond lengths are 2.13 Å. Both Ni–Cl bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.49 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Ni2+ atoms.},
doi = {10.17188/1726831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}