skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Th2P2O9 by Materials Project

Abstract

Th2O(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Th4+ is bonded to seven O2- atoms to form distorted ThO7 pentagonal bipyramids that share a cornercorner with one ThO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent ThO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.14–2.58 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ThO7 pentagonal bipyramids and an edgeedge with one ThO7 pentagonal bipyramid. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Th4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556017
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; Th2P2O9; O-P-Th
OSTI Identifier:
1269120
DOI:
10.17188/1269120

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Th2P2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269120.
Persson, Kristin, & Project, Materials. Materials Data on Th2P2O9 by Materials Project. United States. doi:10.17188/1269120.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Th2P2O9 by Materials Project". United States. doi:10.17188/1269120. https://www.osti.gov/servlets/purl/1269120. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1269120,
title = {Materials Data on Th2P2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Th2O(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Th4+ is bonded to seven O2- atoms to form distorted ThO7 pentagonal bipyramids that share a cornercorner with one ThO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent ThO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.14–2.58 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ThO7 pentagonal bipyramids and an edgeedge with one ThO7 pentagonal bipyramid. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Th4+ atoms.},
doi = {10.17188/1269120},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: