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Title: Materials Data on Sc(PO3)3 by Materials Project

Abstract

Sc(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.12 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalentmore » ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-556281
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; Sc(PO3)3; O-P-Sc
OSTI Identifier:
1269268
DOI:
10.17188/1269268

Citation Formats

The Materials Project. Materials Data on Sc(PO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269268.
The Materials Project. Materials Data on Sc(PO3)3 by Materials Project. United States. doi:10.17188/1269268.
The Materials Project. 2020. "Materials Data on Sc(PO3)3 by Materials Project". United States. doi:10.17188/1269268. https://www.osti.gov/servlets/purl/1269268. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269268,
title = {Materials Data on Sc(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.12 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.},
doi = {10.17188/1269268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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