Materials Data on Nb2Tl5S4Br9 by Materials Project

doi:10.17188/1270154

Title: Materials Data on Nb2Tl5S4Br9 by Materials Project

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Abstract

Nb2Tl5S4Br9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nb–S bond lengths are 2.51 Å. There are two shorter (2.71 Å) and two longer (2.80 Å) Nb–Br bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.29–3.77 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Br1- atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.30 Å) and two longer (3.73 Å) Tl–Br bond lengths. S2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Br1- site, Br1- is bonded to six Tl+1.40+ atoms to form corner-sharing BrTl6 octahedra. The corner-sharing octahedral tilt anglesmore » are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-558099

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; Nb2Tl5S4Br9; Br-Nb-S-Tl

OSTI Identifier:: 1270154

DOI:: https://doi.org/10.17188/1270154

Citation Formats


                    The Materials Project. Materials Data on Nb2Tl5S4Br9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270154.

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                    The Materials Project. Materials Data on Nb2Tl5S4Br9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270154

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                    The Materials Project. 2020.  
"Materials Data on Nb2Tl5S4Br9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270154.  https://www.osti.gov/servlets/purl/1270154. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270154,

  title        = {Materials Data on Nb2Tl5S4Br9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb2Tl5S4Br9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nb–S bond lengths are 2.51 Å. There are two shorter (2.71 Å) and two longer (2.80 Å) Nb–Br bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.29–3.77 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Br1- atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.30 Å) and two longer (3.73 Å) Tl–Br bond lengths. S2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Br1- site, Br1- is bonded to six Tl+1.40+ atoms to form corner-sharing BrTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1270154},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270154

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