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Title: Materials Data on K2TeSO10 by Materials Project

Abstract

K2TeSO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.20 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with three TeO6 octahedra, a cornercorner with one SO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, an edgeedge with one TeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of K–O bond distances ranging from 2.73–3.13 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent KO8 hexagonal bipyramids and edges with two equivalent KO8 hexagonal bipyramids. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids. There are amore » spread of Te–O bond distances ranging from 1.92–1.95 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two 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.« less

Publication Date:
Other Number(s):
mp-1193713
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; K2TeSO10; K-O-S-Te
OSTI Identifier:
1678623
DOI:
https://doi.org/10.17188/1678623

Citation Formats

The Materials Project. Materials Data on K2TeSO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678623.
The Materials Project. Materials Data on K2TeSO10 by Materials Project. United States. doi:https://doi.org/10.17188/1678623
The Materials Project. 2020. "Materials Data on K2TeSO10 by Materials Project". United States. doi:https://doi.org/10.17188/1678623. https://www.osti.gov/servlets/purl/1678623. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1678623,
title = {Materials Data on K2TeSO10 by Materials Project},
author = {The Materials Project},
abstractNote = {K2TeSO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.20 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with three TeO6 octahedra, a cornercorner with one SO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, an edgeedge with one TeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of K–O bond distances ranging from 2.73–3.13 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent KO8 hexagonal bipyramids and edges with two equivalent KO8 hexagonal bipyramids. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two 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.},
doi = {10.17188/1678623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}