Materials Data on TlCrO4 by Materials Project

doi:10.17188/1286199

Title: Materials Data on TlCrO4 by Materials Project

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Abstract

CrTlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There is one shorter (1.61 Å) and three longer (1.69 Å) Cr–O bond length. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six CrO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-706518

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; TlCrO4; Cr-O-Tl

OSTI Identifier:: 1286199

DOI:: https://doi.org/10.17188/1286199

Citation Formats


                    The Materials Project. Materials Data on TlCrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286199.

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                    The Materials Project. Materials Data on TlCrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286199

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                    The Materials Project. 2020.  
"Materials Data on TlCrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286199.  https://www.osti.gov/servlets/purl/1286199. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286199,

  title        = {Materials Data on TlCrO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrTlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There is one shorter (1.61 Å) and three longer (1.69 Å) Cr–O bond length. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six CrO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and two Tl3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr5+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one Tl3+ atom.},

  doi          = {10.17188/1286199},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1286199

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