Materials Data on Bi3(TeCl5)2 by Materials Project

doi:10.17188/1302261

Title: Materials Data on Bi3(TeCl5)2 by Materials Project

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Abstract

Bi3TeCl10Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one Bi3TeCl10 sheet oriented in the (0, 0, 1) direction. In the Bi3TeCl10 sheet, there are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six Cl1- atoms to form distorted BiCl6 pentagonal pyramids that share corners with two equivalent BiCl5 square pyramids and an edgeedge with one BiCl6 pentagonal pyramid. There are a spread of Bi–Cl bond distances ranging from 2.60–3.02 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to five Cl1- atoms to form distorted corner-sharing BiCl5 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.50–3.22 Å. In the third Bi+2.67+ site, Bi+2.67+ is bonded in a 4-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.39 Å. Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.16 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-773980

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; Bi3(TeCl5)2; Bi-Cl-Te

OSTI Identifier:: 1302261

DOI:: https://doi.org/10.17188/1302261

Citation Formats


                    The Materials Project. Materials Data on Bi3(TeCl5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302261.

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                    The Materials Project. Materials Data on Bi3(TeCl5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302261

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                    The Materials Project. 2020.  
"Materials Data on Bi3(TeCl5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302261.  https://www.osti.gov/servlets/purl/1302261. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1302261,

  title        = {Materials Data on Bi3(TeCl5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi3TeCl10Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one Bi3TeCl10 sheet oriented in the (0, 0, 1) direction. In the Bi3TeCl10 sheet, there are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six Cl1- atoms to form distorted BiCl6 pentagonal pyramids that share corners with two equivalent BiCl5 square pyramids and an edgeedge with one BiCl6 pentagonal pyramid. There are a spread of Bi–Cl bond distances ranging from 2.60–3.02 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to five Cl1- atoms to form distorted corner-sharing BiCl5 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.50–3.22 Å. In the third Bi+2.67+ site, Bi+2.67+ is bonded in a 4-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.39 Å. Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.16 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+2.67+ and one Te1+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Bi+2.67+ atoms.},

  doi          = {10.17188/1302261},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1302261

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