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Title: Materials Data on Na2Th(SO6)3 by Materials Project

Abstract

Na2ThS3O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Na2ThS3O16 framework. In the Na2ThS3O16 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.97 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.42 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°.more » There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one Th atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one S atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182743
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; Na2Th(SO6)3; Na-O-S-Th
OSTI Identifier:
1736396
DOI:
https://doi.org/10.17188/1736396

Citation Formats

The Materials Project. Materials Data on Na2Th(SO6)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1736396.
The Materials Project. Materials Data on Na2Th(SO6)3 by Materials Project. United States. doi:https://doi.org/10.17188/1736396
The Materials Project. 2020. "Materials Data on Na2Th(SO6)3 by Materials Project". United States. doi:https://doi.org/10.17188/1736396. https://www.osti.gov/servlets/purl/1736396. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1736396,
title = {Materials Data on Na2Th(SO6)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2ThS3O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Na2ThS3O16 framework. In the Na2ThS3O16 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.97 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.42 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one Th atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one S atom.},
doi = {10.17188/1736396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}