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

Abstract

ScTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.13 Å) Sc–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.74 Å) and three longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a single-bond geometrymore » to one Mo6+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+, one Mo6+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+, one Mo6+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+, one Mo6+, and two equivalent Tl1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-605486
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; ScTl(MoO4)2; Mo-O-Sc-Tl
OSTI Identifier:
1277451
DOI:
10.17188/1277451

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ScTl(MoO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277451.
Persson, Kristin, & Project, Materials. Materials Data on ScTl(MoO4)2 by Materials Project. United States. doi:10.17188/1277451.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ScTl(MoO4)2 by Materials Project". United States. doi:10.17188/1277451. https://www.osti.gov/servlets/purl/1277451. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277451,
title = {Materials Data on ScTl(MoO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ScTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.13 Å) Sc–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.74 Å) and three longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+, one Mo6+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+, one Mo6+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+, one Mo6+, and two equivalent Tl1+ atoms.},
doi = {10.17188/1277451},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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