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Title: Materials Data on K4Th(S2O9)2 by Materials Project

Abstract

K4Th(S2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO7 hexagonal pyramids and corners with five SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.90 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.16 Å. In the third K site, K is bonded in a 8-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.80 Å. In the fourth K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. In the fifth K site, K is bonded to seven O atoms to form distorted KO7 hexagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with five SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.96 Å. Thmore » is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.51 Å. There are four 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 KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent KO7 hexagonal pyramids and corners with two equivalent KO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid, a cornercorner with one KO6 pentagonal pyramid, and an edgeedge with one KO7 hexagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K, one Th, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one K and one Th atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one K and one Th atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204818
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; K4Th(S2O9)2; K-O-S-Th
OSTI Identifier:
1711322
DOI:
https://doi.org/10.17188/1711322

Citation Formats

The Materials Project. Materials Data on K4Th(S2O9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711322.
The Materials Project. Materials Data on K4Th(S2O9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711322
The Materials Project. 2020. "Materials Data on K4Th(S2O9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711322. https://www.osti.gov/servlets/purl/1711322. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711322,
title = {Materials Data on K4Th(S2O9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Th(S2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO7 hexagonal pyramids and corners with five SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.90 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.16 Å. In the third K site, K is bonded in a 8-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.80 Å. In the fourth K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. In the fifth K site, K is bonded to seven O atoms to form distorted KO7 hexagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with five SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.96 Å. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.51 Å. There are four 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 KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent KO7 hexagonal pyramids and corners with two equivalent KO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid, a cornercorner with one KO6 pentagonal pyramid, and an edgeedge with one KO7 hexagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K, one Th, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one K and one Th atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one K and one Th atom.},
doi = {10.17188/1711322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}