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Title: Materials Data on Sc2(PO4)3 by Materials Project

Abstract

Sc2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.10 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. All P–O bond lengths are 1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range frommore » 8–30°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the seventh O site, O is bonded in a linear geometry to one Sc and one P atom. In the eighth O site, O is bonded in a linear geometry to one Sc and one P atom. In the ninth O site, O is bonded in a linear geometry to one Sc and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775184
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; Sc2(PO4)3; O-P-Sc
OSTI Identifier:
1302835
DOI:
10.17188/1302835

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302835.
Persson, Kristin, & Project, Materials. Materials Data on Sc2(PO4)3 by Materials Project. United States. doi:10.17188/1302835.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc2(PO4)3 by Materials Project". United States. doi:10.17188/1302835. https://www.osti.gov/servlets/purl/1302835. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302835,
title = {Materials Data on Sc2(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.10 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. All P–O bond lengths are 1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the seventh O site, O is bonded in a linear geometry to one Sc and one P atom. In the eighth O site, O is bonded in a linear geometry to one Sc and one P atom. In the ninth O site, O is bonded in a linear geometry to one Sc and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom.},
doi = {10.17188/1302835},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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