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Title: Materials Data on NiBiO3 by Materials Project

Abstract

BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are four shorter (2.07 Å) and two longer (2.13 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ni–O bond distances ranging from 2.07–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread ofmore » Bi–O bond distances ranging from 2.13–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Ni3+ and two Bi3+ atoms to form distorted corner-sharing ONi2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ni3+ and two Bi3+ atoms to form distorted corner-sharing ONi2Bi2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-25096
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; NiBiO3; Bi-Ni-O
OSTI Identifier:
1200487
DOI:
https://doi.org/10.17188/1200487

Citation Formats

The Materials Project. Materials Data on NiBiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200487.
The Materials Project. Materials Data on NiBiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1200487
The Materials Project. 2020. "Materials Data on NiBiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1200487. https://www.osti.gov/servlets/purl/1200487. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1200487,
title = {Materials Data on NiBiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are four shorter (2.07 Å) and two longer (2.13 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ni–O bond distances ranging from 2.07–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Ni3+ and two Bi3+ atoms to form distorted corner-sharing ONi2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ni3+ and two Bi3+ atoms to form distorted corner-sharing ONi2Bi2 trigonal pyramids.},
doi = {10.17188/1200487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}