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Title: Materials Data on ThPO5 by Materials Project

Abstract

ThPO5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Th is bonded to eight O atoms to form distorted ThO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with three equivalent ThO8 hexagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.29–2.59 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ThO8 hexagonal bipyramids and an edgeedge with one ThO8 hexagonal bipyramid. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Th and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Th and one P atom. In the third O site, O is bonded in a linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Th and one P atom.

Authors:
Publication Date:
Other Number(s):
mp-1194017
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ThPO5; O-P-Th
OSTI Identifier:
1747954
DOI:
https://doi.org/10.17188/1747954

Citation Formats

The Materials Project. Materials Data on ThPO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747954.
The Materials Project. Materials Data on ThPO5 by Materials Project. United States. doi:https://doi.org/10.17188/1747954
The Materials Project. 2020. "Materials Data on ThPO5 by Materials Project". United States. doi:https://doi.org/10.17188/1747954. https://www.osti.gov/servlets/purl/1747954. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747954,
title = {Materials Data on ThPO5 by Materials Project},
author = {The Materials Project},
abstractNote = {ThPO5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Th is bonded to eight O atoms to form distorted ThO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with three equivalent ThO8 hexagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.29–2.59 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ThO8 hexagonal bipyramids and an edgeedge with one ThO8 hexagonal bipyramid. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Th and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Th and one P atom. In the third O site, O is bonded in a linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Th and one P atom.},
doi = {10.17188/1747954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}