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Title: Materials Data on LaSc3(BO3)4 by Materials Project

Abstract

LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded inmore » a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6217
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; LaSc3(BO3)4; B-La-O-Sc
OSTI Identifier:
1278057
DOI:
10.17188/1278057

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LaSc3(BO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278057.
Persson, Kristin, & Project, Materials. Materials Data on LaSc3(BO3)4 by Materials Project. United States. doi:10.17188/1278057.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LaSc3(BO3)4 by Materials Project". United States. doi:10.17188/1278057. https://www.osti.gov/servlets/purl/1278057. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278057,
title = {Materials Data on LaSc3(BO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom.},
doi = {10.17188/1278057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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