Materials Data on RhSCl5 by Materials Project

doi:10.17188/1730566

Title: Materials Data on RhSCl5 by Materials Project

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Abstract

RhCl3SCl2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve sulfur dichloride molecules and two RhCl3 clusters. In each RhCl3 cluster, there are six inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the second Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the third Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the fourth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the fifth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the sixth Rh3+ site, Rh3+ is bonded to five Cl1- atomsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1179727

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; RhSCl5; Cl-Rh-S

OSTI Identifier:: 1730566

DOI:: https://doi.org/10.17188/1730566

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                    The Materials Project. Materials Data on RhSCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730566.

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                    The Materials Project. Materials Data on RhSCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730566

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                    The Materials Project. 2020.  
"Materials Data on RhSCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730566.  https://www.osti.gov/servlets/purl/1730566. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1730566,

  title        = {Materials Data on RhSCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RhCl3SCl2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve sulfur dichloride molecules and two RhCl3 clusters. In each RhCl3 cluster, there are six inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the second Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the third Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the fourth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the fifth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the sixth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms.},

  doi          = {10.17188/1730566},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1730566

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