Materials Data on CrC5SO7 by Materials Project

doi:10.17188/1280880

Title: Materials Data on CrC5SO7 by Materials Project

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Abstract

CrC5SO7 is alpha-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight CrC5SO7 clusters. Cr3+ is bonded in an octahedral geometry to five C+2.60+ and one S2- atom. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–S bond length is 2.25 Å. There are five inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.60+ site, C+2.60+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-649195

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; CrC5SO7; C-Cr-O-S

OSTI Identifier:: 1280880

DOI:: https://doi.org/10.17188/1280880

Citation Formats


                    The Materials Project. Materials Data on CrC5SO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280880.

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                    The Materials Project. Materials Data on CrC5SO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280880

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                    The Materials Project. 2020.  
"Materials Data on CrC5SO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280880.  https://www.osti.gov/servlets/purl/1280880. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1280880,

  title        = {Materials Data on CrC5SO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrC5SO7 is alpha-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight CrC5SO7 clusters. Cr3+ is bonded in an octahedral geometry to five C+2.60+ and one S2- atom. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–S bond length is 2.25 Å. There are five inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.60+ site, C+2.60+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom.},

  doi          = {10.17188/1280880},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1280880

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