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Title: Materials Data on Ta(PO4)2 by Materials Project

Abstract

Ta(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.95–1.99 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 TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–25°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ta and onemore » P atom. In the fourth O site, O is bonded in a linear geometry to one Ta and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a linear geometry to one Ta and one P atom.« less

Publication Date:
Other Number(s):
mp-1195685
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; Ta(PO4)2; O-P-Ta
OSTI Identifier:
1685770
DOI:
https://doi.org/10.17188/1685770

Citation Formats

The Materials Project. Materials Data on Ta(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685770.
The Materials Project. Materials Data on Ta(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685770
The Materials Project. 2020. "Materials Data on Ta(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685770. https://www.osti.gov/servlets/purl/1685770. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685770,
title = {Materials Data on Ta(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.95–1.99 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 TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–25°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the fourth O site, O is bonded in a linear geometry to one Ta and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a linear geometry to one Ta and one P atom.},
doi = {10.17188/1685770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}