Materials Data on BiC4S2Cl3O2 by Materials Project

doi:10.17188/1696158

Title: Materials Data on BiC4S2Cl3O2 by Materials Project

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Abstract

C4BiS2O2Cl3 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two C4BiS2O2Cl3 ribbons oriented in the (0, 1, 0) direction. there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. The C–C bond length is 1.29 Å. In the second C2+ site, C2+ is bonded in a distorted bent 150 degrees geometry to one C2+ and one S2- atom. The C–S bond length is 1.61 Å. In the third C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–C bond length is 1.30 Å. The C–S bond length is 1.61 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. Bi3+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing BiCl4O2 octahedra. The corner-sharing octahedral tilt angles are 38°. There are one shorter (2.60 Å) and one longer (2.64 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.51–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinatemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1182336

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; BiC4S2Cl3O2; Bi-C-Cl-O-S

OSTI Identifier:: 1696158

DOI:: https://doi.org/10.17188/1696158

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                    The Materials Project. Materials Data on BiC4S2Cl3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1696158.

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                    The Materials Project. Materials Data on BiC4S2Cl3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696158

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                    The Materials Project. 2020.  
"Materials Data on BiC4S2Cl3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696158.  https://www.osti.gov/servlets/purl/1696158. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1696158,

  title        = {Materials Data on BiC4S2Cl3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C4BiS2O2Cl3 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two C4BiS2O2Cl3 ribbons oriented in the (0, 1, 0) direction. there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. The C–C bond length is 1.29 Å. In the second C2+ site, C2+ is bonded in a distorted bent 150 degrees geometry to one C2+ and one S2- atom. The C–S bond length is 1.61 Å. In the third C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–C bond length is 1.30 Å. The C–S bond length is 1.61 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. Bi3+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing BiCl4O2 octahedra. The corner-sharing octahedral tilt angles are 38°. There are one shorter (2.60 Å) and one longer (2.64 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.51–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C2+ and one O2- atom. The S–O bond length is 1.50 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C2+ and one O2- atom. The S–O bond length is 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.},

  doi          = {10.17188/1696158},

  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/10.17188/1696158

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