Materials Data on CsCr5Se8 by Materials Project

doi:10.17188/1262301

Title: Materials Data on CsCr5Se8 by Materials Project

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Abstract

CsCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.82 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.54 Å) and four longer (2.55 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.67 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and fourmore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-505149

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; CsCr5Se8; Cr-Cs-Se

OSTI Identifier:: 1262301

DOI:: https://doi.org/10.17188/1262301

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                    The Materials Project. Materials Data on CsCr5Se8 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1262301.

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                    The Materials Project. Materials Data on CsCr5Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262301

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                    The Materials Project. 2017.  
"Materials Data on CsCr5Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262301.  https://www.osti.gov/servlets/purl/1262301. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1262301,

  title        = {Materials Data on CsCr5Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.82 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.54 Å) and four longer (2.55 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.67 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Cr3+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.},

  doi          = {10.17188/1262301},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1262301

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