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Title: Materials Data on ScP(H2O3)2 by Materials Project

Abstract

ScP(H2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-543042
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; ScP(H2O3)2; H-O-P-Sc
OSTI Identifier:
1266884
DOI:
10.17188/1266884

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ScP(H2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266884.
Persson, Kristin, & Project, Materials. Materials Data on ScP(H2O3)2 by Materials Project. United States. doi:10.17188/1266884.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ScP(H2O3)2 by Materials Project". United States. doi:10.17188/1266884. https://www.osti.gov/servlets/purl/1266884. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1266884,
title = {Materials Data on ScP(H2O3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ScP(H2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.},
doi = {10.17188/1266884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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