Materials Data on TlInCl3 by Materials Project

doi:10.17188/1317381

Title: Materials Data on TlInCl3 by Materials Project

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Abstract

TlInCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.19 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.86 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.92–3.23 Å. In the second In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1317381

Report Number(s):: mp-998713

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; TlInCl3; Cl-In-Tl

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                    The Materials Project. Materials Data on TlInCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317381.

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                    The Materials Project. Materials Data on TlInCl3 by Materials Project.  United States.  https://doi.org/10.17188/1317381

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                    The Materials Project. 2020.  
        "Materials Data on TlInCl3 by Materials Project".  United States.  https://doi.org/10.17188/1317381.  https://www.osti.gov/servlets/purl/1317381.

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@article{osti_1317381,

  title        = {Materials Data on TlInCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlInCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.19 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.86 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.92–3.23 Å. In the second In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Tl1+ and two In2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Tl1+ and two In2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms.},

  doi          = {10.17188/1317381},

  url          = {https://www.osti.gov/biblio/1317381},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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