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Title: Materials Data on ScP2O7 by Materials Project

Abstract

ScP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 2.09–2.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven 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 themore » third O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sc and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one P atom.« less

Publication Date:
Other Number(s):
mp-773030
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; ScP2O7; O-P-Sc
OSTI Identifier:
1301564
DOI:
10.17188/1301564

Citation Formats

The Materials Project. Materials Data on ScP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301564.
The Materials Project. Materials Data on ScP2O7 by Materials Project. United States. doi:10.17188/1301564.
The Materials Project. 2020. "Materials Data on ScP2O7 by Materials Project". United States. doi:10.17188/1301564. https://www.osti.gov/servlets/purl/1301564. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1301564,
title = {Materials Data on ScP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {ScP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 2.09–2.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven 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 distorted bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sc and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one P atom.},
doi = {10.17188/1301564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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