Materials Data on In5Br7 by Materials Project

doi:10.17188/1283536

Title: Materials Data on In5Br7 by Materials Project

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Abstract

In5Br7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are eleven inequivalent In+1.40+ sites. In the first In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are one shorter (3.06 Å) and two longer (3.44 Å) In–Br bond lengths. In the second In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.64 Å. In the third In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.15 Å. In the fourth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the fifth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.66 Å. In the sixth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. There are one shorter (3.16 Å) and one longer (3.17 Å) In–Br bond lengths. In the seventh In+1.40+ site, In+1.40+ ismore »« less

Authors:: The Materials Project

Publication Date:: Fri May 20 00:00:00 EDT 2016

Other Number(s):: mp-680178

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; In5Br7; Br-In

OSTI Identifier:: 1283536

DOI:: https://doi.org/10.17188/1283536

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                    The Materials Project. Materials Data on In5Br7 by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1283536.

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                    The Materials Project. Materials Data on In5Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283536

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                    The Materials Project. 2016.  
"Materials Data on In5Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283536.  https://www.osti.gov/servlets/purl/1283536. Pub date:Fri May 20 00:00:00 EDT 2016

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@article{osti_1283536,

  title        = {Materials Data on In5Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In5Br7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are eleven inequivalent In+1.40+ sites. In the first In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are one shorter (3.06 Å) and two longer (3.44 Å) In–Br bond lengths. In the second In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.64 Å. In the third In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.15 Å. In the fourth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the fifth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.66 Å. In the sixth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. There are one shorter (3.16 Å) and one longer (3.17 Å) In–Br bond lengths. In the seventh In+1.40+ site, In+1.40+ is bonded in a distorted single-bond geometry to one Br1- atom. The In–Br bond length is 3.04 Å. In the eighth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.62–2.64 Å. In the ninth In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.15–3.50 Å. In the tenth In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.14–3.49 Å. In the eleventh In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.17 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the fourth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the fifth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two In+1.40+ atoms.},

  doi          = {10.17188/1283536},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 20 00:00:00 EDT 2016},

  month        = {Fri May 20 00:00:00 EDT 2016}

}

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DOI: https://doi.org/10.17188/1283536

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