Materials Data on SbH16C4Br5N2 by Materials Project

doi:10.17188/1706831

Title: Materials Data on SbH16C4Br5N2 by Materials Project

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Abstract

(CH3)2(CH3NH2)2SbBr5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen methane molecules; sixteen methylammonium molecules; and four SbBr5 ribbons oriented in the (1, 0, 0) direction. In each SbBr5 ribbon, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Sb–Br bond distances ranging from 2.65–3.09 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Sb3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1198860

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; SbH16C4Br5N2; Br-C-H-N-Sb

OSTI Identifier:: 1706831

DOI:: https://doi.org/10.17188/1706831

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                    The Materials Project. Materials Data on SbH16C4Br5N2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1706831.

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                    The Materials Project. Materials Data on SbH16C4Br5N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706831

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                    The Materials Project. 2019.  
"Materials Data on SbH16C4Br5N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706831.  https://www.osti.gov/servlets/purl/1706831. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1706831,

  title        = {Materials Data on SbH16C4Br5N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CH3)2(CH3NH2)2SbBr5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen methane molecules; sixteen methylammonium molecules; and four SbBr5 ribbons oriented in the (1, 0, 0) direction. In each SbBr5 ribbon, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Sb–Br bond distances ranging from 2.65–3.09 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Sb3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.},

  doi          = {10.17188/1706831},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1706831

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