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Title: Materials Data on Th2P3O13 by Materials Project

Abstract

Th2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.96 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.28–2.70 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the second O site, O is bonded in amore » single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the fifth O site, O is bonded in a linear geometry to one Th and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Th and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Th and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202168
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; Th2P3O13; O-P-Th
OSTI Identifier:
1688982
DOI:
https://doi.org/10.17188/1688982

Citation Formats

The Materials Project. Materials Data on Th2P3O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688982.
The Materials Project. Materials Data on Th2P3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1688982
The Materials Project. 2020. "Materials Data on Th2P3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1688982. https://www.osti.gov/servlets/purl/1688982. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688982,
title = {Materials Data on Th2P3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Th2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.96 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.28–2.70 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the fifth O site, O is bonded in a linear geometry to one Th and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Th and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Th and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom.},
doi = {10.17188/1688982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}