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Title: Materials Data on K2ScSn(AsO4)3 by Materials Project

Abstract

K2ScSn(AsO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.36 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Sc–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Sn–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a distorted bent 150 degrees geometry to two K1+, one Sn4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sn4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212024
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; K2ScSn(AsO4)3; As-K-O-Sc-Sn
OSTI Identifier:
1675685
DOI:
https://doi.org/10.17188/1675685

Citation Formats

The Materials Project. Materials Data on K2ScSn(AsO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1675685.
The Materials Project. Materials Data on K2ScSn(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1675685
The Materials Project. 2020. "Materials Data on K2ScSn(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1675685. https://www.osti.gov/servlets/purl/1675685. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1675685,
title = {Materials Data on K2ScSn(AsO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2ScSn(AsO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.36 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Sc–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Sn–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sn4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sn4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one As5+ atom.},
doi = {10.17188/1675685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}