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Title: Materials Data on NiSeO5 by Materials Project

Abstract

NiSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–O bond distances ranging from 1.86–2.09 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ni4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1209919
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; NiSeO5; Ni-O-Se
OSTI Identifier:
1740933
DOI:
https://doi.org/10.17188/1740933

Citation Formats

The Materials Project. Materials Data on NiSeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740933.
The Materials Project. Materials Data on NiSeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1740933
The Materials Project. 2020. "Materials Data on NiSeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1740933. https://www.osti.gov/servlets/purl/1740933. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740933,
title = {Materials Data on NiSeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {NiSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–O bond distances ranging from 1.86–2.09 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ni4+ atoms.},
doi = {10.17188/1740933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}