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Title: Materials Data on Ni3BO5 by Materials Project

Abstract

Ni3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.10 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.03 Å) and four longer (2.09 Å) Ni–O bond lengths. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.06 Å) and two longer (2.09 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms.more » There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.33+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, edges with three equivalent ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four Ni+2.33+ atoms to form ONi4 tetrahedra that share corners with three equivalent ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, and an edgeedge with one ONi5 square pyramid.« less

Publication Date:
Other Number(s):
mp-1210020
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ni3BO5; B-Ni-O
OSTI Identifier:
1685688
DOI:
https://doi.org/10.17188/1685688

Citation Formats

The Materials Project. Materials Data on Ni3BO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685688.
The Materials Project. Materials Data on Ni3BO5 by Materials Project. United States. doi:https://doi.org/10.17188/1685688
The Materials Project. 2020. "Materials Data on Ni3BO5 by Materials Project". United States. doi:https://doi.org/10.17188/1685688. https://www.osti.gov/servlets/purl/1685688. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1685688,
title = {Materials Data on Ni3BO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.10 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.03 Å) and four longer (2.09 Å) Ni–O bond lengths. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.06 Å) and two longer (2.09 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.33+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, edges with three equivalent ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four Ni+2.33+ atoms to form ONi4 tetrahedra that share corners with three equivalent ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, and an edgeedge with one ONi5 square pyramid.},
doi = {10.17188/1685688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}