Materials Data on Re12S9Br19 by Materials Project

doi:10.17188/1680277

Title: Materials Data on Re12S9Br19 by Materials Project

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Abstract

(Re3S2Br5)2Re6S5Br9 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Re3S2Br5 clusters and two Re6S5Br9 clusters. In one of the Re3S2Br5 clusters, there are six inequivalent Re+3.08+ sites. In the first Re+3.08+ site, Re+3.08+ is bonded to one S2- and four Br1- atoms to form edge-sharing ReSBr4 square pyramids. The Re–S bond length is 2.37 Å. There are a spread of Re–Br bond distances ranging from 2.49–2.69 Å. In the second Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. There are one shorter (2.42 Å) and one longer (2.43 Å) Re–S bond lengths. There are a spread of Re–Br bond distances ranging from 2.52–2.61 Å. In the third Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. There are one shorter (2.37 Å) and one longer (2.38 Å) Re–S bond lengths. There are a spread of Re–Br bond distances ranging from 2.50–2.68 Å. In the fourth Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. Both Re–S bond lengths are 2.42 Å. There are a spreadmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1173583

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; Re12S9Br19; Br-Re-S

OSTI Identifier:: 1680277

DOI:: https://doi.org/10.17188/1680277

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                    The Materials Project. Materials Data on Re12S9Br19 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680277.

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                    The Materials Project. Materials Data on Re12S9Br19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680277

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                    The Materials Project. 2019.  
"Materials Data on Re12S9Br19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680277.  https://www.osti.gov/servlets/purl/1680277. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1680277,

  title        = {Materials Data on Re12S9Br19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Re3S2Br5)2Re6S5Br9 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Re3S2Br5 clusters and two Re6S5Br9 clusters. In one of the Re3S2Br5 clusters, there are six inequivalent Re+3.08+ sites. In the first Re+3.08+ site, Re+3.08+ is bonded to one S2- and four Br1- atoms to form edge-sharing ReSBr4 square pyramids. The Re–S bond length is 2.37 Å. There are a spread of Re–Br bond distances ranging from 2.49–2.69 Å. In the second Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. There are one shorter (2.42 Å) and one longer (2.43 Å) Re–S bond lengths. There are a spread of Re–Br bond distances ranging from 2.52–2.61 Å. In the third Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. There are one shorter (2.37 Å) and one longer (2.38 Å) Re–S bond lengths. There are a spread of Re–Br bond distances ranging from 2.50–2.68 Å. In the fourth Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. Both Re–S bond lengths are 2.42 Å. There are a spread of Re–Br bond distances ranging from 2.54–2.61 Å. In the fifth Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. Both Re–S bond lengths are 2.37 Å. There are a spread of Re–Br bond distances ranging from 2.50–2.68 Å. In the sixth Re+3.08+ site, Re+3.08+ is bonded to three S2- and two Br1- atoms to form edge-sharing ReS3Br2 square pyramids. There are a spread of Re–S bond distances ranging from 2.36–2.42 Å. There are one shorter (2.51 Å) and one longer (2.70 Å) Re–Br bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.08+ atoms. In the second S2- site, S2- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. In the fourth S2- site, S2- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Re+3.08+ atoms. In the eighth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In one of the Re3S2Br5 clusters, there are six inequivalent Re+3.08+ sites. In the first Re+3.08+ site, Re+3.08+ is bonded to three S2- and two Br1- atoms to form edge-sharing ReS3Br2 square pyramids. There are a spread of Re–S bond distances ranging from 2.37–2.43 Å. There are one shorter (2.50 Å) and one longer (2.68 Å) Re–Br bond lengths. In the second Re+3.08+ site, Re+3.08+ is bonded to one S2- and four Br1- atoms to form edge-sharing ReSBr4 square pyramids. The Re–S bond length is 2.38 Å. There are a spread of Re–Br bond distances ranging from 2.50–2.65 Å. In the third Re+3.08+ site, Re+3.08+ is bonded to one S2- and four Br1- atoms to form edge-sharing ReSBr4 square pyramids. The Re–S bond length is 2.37 Å. There are a spread of Re–Br bond distances ranging from 2.50–2.66 Å. In the fourth Re+3.08+ site, Re+3.08+ is bonded to three S2- and two Br1- atoms to form edge-sharing ReS3Br2 square pyramids. There are one shorter (2.38 Å) and two longer (2.41 Å) Re–S bond lengths. There are one shorter (2.55 Å) and one longer (2.65 Å) Re–Br bond lengths. In the fifth Re+3.08+ site, Re+3.08+ is bonded to three S2- and two Br1- atoms to form edge-sharing ReS3Br2 square pyramids. There are one shorter (2.37 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.51 Å) and one longer (2.67 Å) Re–Br bond lengths. In the sixth Re+3.08+ site, Re+3.08+ is bonded to one S2- and four Br1- atoms to form edge-sharing ReSBr4 square pyramids. The Re–S bond length is 2.38 Å. There are a spread of Re–Br bond distances ranging from 2.50–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.08+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three Re+3.08+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Re+3.08+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the tenth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Re+3.08+ atoms. In one of the Re6S5Br9 clusters, there are six inequivalent Re+3.08+ sites. In the first Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. There are one shorter (2.41 Å) and one longer (2.44 Å) Re–S bond lengths. There are one shorter (2.51 Å) and two longer (2.61 Å) Re–Br bond lengths. In the second Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. There are one shorter (2.41 Å) and one longer (2.42 Å) Re–S bond lengths. There are a spread of Re–Br bond distances ranging from 2.51–2.61 Å. In the third Re+3.08+ site, Re+3.08+ is bonded to three S2- and two Br1- atoms to form edge-sharing ReS3Br2 square pyramids. There are a spread of Re–S bond distances ranging from 2.37–2.42 Å. There are one shorter (2.52 Å) and one longer (2.67 Å) Re–Br bond lengths. In the fourth Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. There are one shorter (2.41 Å) and one longer (2.42 Å) Re–S bond lengths. There are one shorter (2.53 Å) and two longer (2.61 Å) Re–Br bond lengths. In the fifth Re+3.08+ site, Re+3.08+ is bonded to three S2- and two Br1- atoms to form edge-sharing ReS3Br2 square pyramids. There are one shorter (2.37 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.54 Å) and one longer (2.66 Å) Re–Br bond lengths. In the sixth Re+3.08+ site, Re+3.08+ is bonded to three S2- and two Br1- atoms to form edge-sharing ReS3Br2 square pyramids. There are a spread of Re–S bond distances ranging from 2.36–2.42 Å. There are one shorter (2.51 Å) and one longer (2.70 Å) Re–Br bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.08+ atoms. In the second S2- site, S2- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.08+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Re+3.08+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In one of the Re6S5Br9 clusters, there are six inequivalent Re+3.08+ sites. In the first Re+3.08+ site, Re+3.08+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.44 Å. The Re–Br bond length is 2.53 Å. In the second Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. Both Re–S bond lengths are 2.38 Å. There are one shorter (2.50 Å) and two longer (2.66 Å) Re–Br bond lengths. In the third Re+3.08+ site, Re+3.08+ is bonded to two S2- and three Br1- atoms to form edge-sharing ReS2Br3 square pyramids. There are one shorter (2.36 Å) and one longer (2.37 Å) Re–S bond lengths. There are one shorter (2.52 Å) and two longer (2.66 Å) Re–Br bond lengths. In the fourth Re+3.08+ site, Re+3.08+ is bonded to three S2- and two Br1- atoms to form edge-sharing ReS3Br2 square pyramids. There are one shorter (2.37 Å) and two longer (2.41 Å) Re–S bond lengths. There are one shorter (2.54 Å) and one longer (2.66 Å) Re–Br bond lengths. In the fifth Re+3.08+ site, Re+3.08+ is bonded to three S2- and two Br1- atoms to form edge-sharing ReS3Br2 square pyramids. There are a spread of Re–S bond distances ranging from 2.36–2.43 Å. There are one shorter (2.50 Å) and one longer (2.67 Å) Re–Br bond lengths. In the sixth Re+3.08+ site, Re+3.08+ is bonded to one S2- and four Br1- atoms to form edge-sharing ReSBr4 square pyramids. The Re–S bond length is 2.37 Å. There are a spread of Re–Br bond distances ranging from 2.50–2.67 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.08+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.08+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Re+3.08+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to three Re+3.08+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the fourth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Re+3.08+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.08+ atom.},

  doi          = {10.17188/1680277},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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