Materials Data on Gd2SCl4 by Materials Project

doi:10.17188/1708178

Title: Materials Data on Gd2SCl4 by Materials Project

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Abstract

Gd2SCl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to one S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing GdSCl5 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. The Gd–S bond length is 2.52 Å. There are a spread of Gd–Cl bond distances ranging from 2.67–3.06 Å. In the second Gd3+ site, Gd3+ is bonded to one S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing GdSCl5 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. The Gd–S bond length is 2.52 Å. There are a spread of Gd–Cl bond distances ranging from 2.67–3.05 Å. S2- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. In the fourthmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1182355

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; Gd2SCl4; Cl-Gd-S

OSTI Identifier:: 1708178

DOI:: https://doi.org/10.17188/1708178

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                    The Materials Project. Materials Data on Gd2SCl4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708178.

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                    The Materials Project. Materials Data on Gd2SCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708178

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                    The Materials Project. 2019.  
"Materials Data on Gd2SCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708178.  https://www.osti.gov/servlets/purl/1708178. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1708178,

  title        = {Materials Data on Gd2SCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd2SCl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to one S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing GdSCl5 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. The Gd–S bond length is 2.52 Å. There are a spread of Gd–Cl bond distances ranging from 2.67–3.06 Å. In the second Gd3+ site, Gd3+ is bonded to one S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing GdSCl5 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. The Gd–S bond length is 2.52 Å. There are a spread of Gd–Cl bond distances ranging from 2.67–3.05 Å. S2- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms.},

  doi          = {10.17188/1708178},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1708178

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