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Title: Materials Data on KTh(SbSe3)2 by Materials Project

Abstract

KTh(SbSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.86 Å. Th4+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.20 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of distorted corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.38 Å. In the second Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.29 Å. There are six inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 4-coordinate geometry to two equivalent K1+, one Th4+, and two equivalent Sb3+ atoms. In the second Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, one Th4+, and three Sb3+ atoms. Inmore » the third Se+1.83- site, Se+1.83- is bonded to one K1+ and five Sb3+ atoms to form distorted SeKSb5 octahedra that share edges with four equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids. In the fourth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom. In the fifth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, three equivalent Th4+, and one Se+1.83- atom. The Se–Se bond length is 2.54 Å. In the sixth Se+1.83- site, Se+1.83- is bonded to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom to form distorted SeK2Th2Sb square pyramids that share edges with two equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids.« less

Publication Date:
Other Number(s):
mp-568904
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; KTh(SbSe3)2; K-Sb-Se-Th
OSTI Identifier:
1274799
DOI:
10.17188/1274799

Citation Formats

The Materials Project. Materials Data on KTh(SbSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274799.
The Materials Project. Materials Data on KTh(SbSe3)2 by Materials Project. United States. doi:10.17188/1274799.
The Materials Project. 2020. "Materials Data on KTh(SbSe3)2 by Materials Project". United States. doi:10.17188/1274799. https://www.osti.gov/servlets/purl/1274799. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274799,
title = {Materials Data on KTh(SbSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KTh(SbSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.86 Å. Th4+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.20 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of distorted corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.38 Å. In the second Sb3+ site, Sb3+ is bonded to six Se+1.83- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sb–Se bond distances ranging from 2.67–3.29 Å. There are six inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 4-coordinate geometry to two equivalent K1+, one Th4+, and two equivalent Sb3+ atoms. In the second Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, one Th4+, and three Sb3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded to one K1+ and five Sb3+ atoms to form distorted SeKSb5 octahedra that share edges with four equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids. In the fourth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom. In the fifth Se+1.83- site, Se+1.83- is bonded in a 5-coordinate geometry to one K1+, three equivalent Th4+, and one Se+1.83- atom. The Se–Se bond length is 2.54 Å. In the sixth Se+1.83- site, Se+1.83- is bonded to two equivalent K1+, two equivalent Th4+, and one Sb3+ atom to form distorted SeK2Th2Sb square pyramids that share edges with two equivalent SeKSb5 octahedra and edges with two equivalent SeK2Th2Sb square pyramids.},
doi = {10.17188/1274799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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