Materials Data on Re3S4Cl by Materials Project

doi:10.17188/1281228

Title: Materials Data on Re3S4Cl by Materials Project

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Abstract

Re3S4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Cl square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.55 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Cl bond length is 2.52 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Cl bond length is 2.50 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-653579

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; Re3S4Cl; Cl-Re-S

OSTI Identifier:: 1281228

DOI:: https://doi.org/10.17188/1281228

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                    The Materials Project. Materials Data on Re3S4Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281228.

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                    The Materials Project. Materials Data on Re3S4Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1281228

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                    The Materials Project. 2020.  
"Materials Data on Re3S4Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1281228.  https://www.osti.gov/servlets/purl/1281228. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1281228,

  title        = {Materials Data on Re3S4Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re3S4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Cl square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.55 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Cl bond length is 2.52 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Cl bond length is 2.50 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.},

  doi          = {10.17188/1281228},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281228

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