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Title: Materials Data on Tl2Ni2(MoO4)3 by Materials Project

Abstract

Ni2Tl2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–50°. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Ni–O bond lengths are 2.06 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.10 Å) Ni–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.36 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 3.07–3.55 Å. There are four inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ni2+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Ni2+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+, one Ni2+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ni2+, and one Tl1+ atom.« less

Publication Date:
Other Number(s):
mp-1208571
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; Tl2Ni2(MoO4)3; Mo-Ni-O-Tl
OSTI Identifier:
1667044
DOI:
https://doi.org/10.17188/1667044

Citation Formats

The Materials Project. Materials Data on Tl2Ni2(MoO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667044.
The Materials Project. Materials Data on Tl2Ni2(MoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1667044
The Materials Project. 2020. "Materials Data on Tl2Ni2(MoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1667044. https://www.osti.gov/servlets/purl/1667044. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1667044,
title = {Materials Data on Tl2Ni2(MoO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni2Tl2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–50°. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Ni–O bond lengths are 2.06 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.10 Å) Ni–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.36 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 3.07–3.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ni2+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Ni2+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+, one Ni2+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ni2+, and one Tl1+ atom.},
doi = {10.17188/1667044},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}