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Title: Materials Data on ScTl(MoO4)2 by Materials Project

Abstract

ScTl(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.07 Å) and six longer (3.42 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and three equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-19450
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; ScTl(MoO4)2; Mo-O-Sc-Tl
OSTI Identifier:
1194463
DOI:
https://doi.org/10.17188/1194463

Citation Formats

The Materials Project. Materials Data on ScTl(MoO4)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1194463.
The Materials Project. Materials Data on ScTl(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1194463
The Materials Project. 2017. "Materials Data on ScTl(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1194463. https://www.osti.gov/servlets/purl/1194463. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1194463,
title = {Materials Data on ScTl(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ScTl(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.07 Å) and six longer (3.42 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and three equivalent Tl1+ atoms.},
doi = {10.17188/1194463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}