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Title: Materials Data on Na3ThP3O11 by Materials Project

Abstract

Na3ThP3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with six PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.66 Å. Th4+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bondedmore » to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Th4+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558272
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; Na3ThP3O11; Na-O-P-Th
OSTI Identifier:
1270254
DOI:
10.17188/1270254

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3ThP3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270254.
Persson, Kristin, & Project, Materials. Materials Data on Na3ThP3O11 by Materials Project. United States. doi:10.17188/1270254.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3ThP3O11 by Materials Project". United States. doi:10.17188/1270254. https://www.osti.gov/servlets/purl/1270254. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1270254,
title = {Materials Data on Na3ThP3O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3ThP3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with six PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.66 Å. Th4+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Th4+, and one P5+ atom.},
doi = {10.17188/1270254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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