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Title: Materials Data on ScP3(HO2)6 by Materials Project

Abstract

ScP3(HO2)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four 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 bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to onemore » P5+ and one H1+ atom. In the fourth 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-696457
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; ScP3(HO2)6; H-O-P-Sc
OSTI Identifier:
1285001
DOI:
10.17188/1285001

Citation Formats

The Materials Project. Materials Data on ScP3(HO2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285001.
The Materials Project. Materials Data on ScP3(HO2)6 by Materials Project. United States. doi:10.17188/1285001.
The Materials Project. 2020. "Materials Data on ScP3(HO2)6 by Materials Project". United States. doi:10.17188/1285001. https://www.osti.gov/servlets/purl/1285001. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285001,
title = {Materials Data on ScP3(HO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {ScP3(HO2)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four 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 bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.},
doi = {10.17188/1285001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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