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Title: Materials Data on Sc2P3(HO3)3 by Materials Project

Abstract

Sc2P3(HO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PHO3 tetrahedra and a faceface with one ScO6 octahedra. There are three shorter (2.03 Å) and three longer (2.22 Å) Sc–O bond lengths. P5+ is bonded to one H+0.33- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. H+0.33- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc2+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-24217
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; Sc2P3(HO3)3; H-O-P-Sc
OSTI Identifier:
1199983
DOI:
https://doi.org/10.17188/1199983

Citation Formats

The Materials Project. Materials Data on Sc2P3(HO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199983.
The Materials Project. Materials Data on Sc2P3(HO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1199983
The Materials Project. 2020. "Materials Data on Sc2P3(HO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1199983. https://www.osti.gov/servlets/purl/1199983. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1199983,
title = {Materials Data on Sc2P3(HO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2P3(HO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PHO3 tetrahedra and a faceface with one ScO6 octahedra. There are three shorter (2.03 Å) and three longer (2.22 Å) Sc–O bond lengths. P5+ is bonded to one H+0.33- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. H+0.33- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc2+ and one P5+ atom.},
doi = {10.17188/1199983},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}