Materials Data on Ba2(CrS2)5 by Materials Project

doi:10.17188/1738938

Title: Materials Data on Ba2(CrS2)5 by Materials Project

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Abstract

Ba2(CrS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. There are five inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.55 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 30°.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1228706

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; Ba2(CrS2)5; Ba-Cr-S

OSTI Identifier:: 1738938

DOI:: https://doi.org/10.17188/1738938

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                    The Materials Project. Materials Data on Ba2(CrS2)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738938.

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                    The Materials Project. Materials Data on Ba2(CrS2)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738938

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                    The Materials Project. 2020.  
"Materials Data on Ba2(CrS2)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738938.  https://www.osti.gov/servlets/purl/1738938. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1738938,

  title        = {Materials Data on Ba2(CrS2)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2(CrS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. There are five inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.55 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–S bond distances ranging from 2.37–2.47 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.45 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Cr+3.20+ atoms. In the second S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms.},

  doi          = {10.17188/1738938},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738938

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