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Title: Materials Data on ScNiBO4 by Materials Project

Abstract

ScNiBO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Sc–O bond distances ranging from 1.99–2.22 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. Theremore » are a spread of Ni–O bond distances ranging from 2.04–2.18 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sc3+, one Ni2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Sc3+, two equivalent Ni2+, and one B3+ atom to form distorted corner-sharing OScNi2B tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sc3+, one Ni2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+, two equivalent Ni2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and two Ni2+ atoms to form corner-sharing OSc2Ni2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sc3+ and two equivalent Ni2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1219308
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; ScNiBO4; B-Ni-O-Sc
OSTI Identifier:
1684601
DOI:
https://doi.org/10.17188/1684601

Citation Formats

The Materials Project. Materials Data on ScNiBO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684601.
The Materials Project. Materials Data on ScNiBO4 by Materials Project. United States. doi:https://doi.org/10.17188/1684601
The Materials Project. 2020. "Materials Data on ScNiBO4 by Materials Project". United States. doi:https://doi.org/10.17188/1684601. https://www.osti.gov/servlets/purl/1684601. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1684601,
title = {Materials Data on ScNiBO4 by Materials Project},
author = {The Materials Project},
abstractNote = {ScNiBO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Sc–O bond distances ranging from 1.99–2.22 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.18 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sc3+, one Ni2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Sc3+, two equivalent Ni2+, and one B3+ atom to form distorted corner-sharing OScNi2B tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sc3+, one Ni2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+, two equivalent Ni2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and two Ni2+ atoms to form corner-sharing OSc2Ni2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sc3+ and two equivalent Ni2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one B3+ atom.},
doi = {10.17188/1684601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}