Materials Data on Cs4Ga2Se5 by Materials Project

doi:10.17188/1276583

Title: Materials Data on Cs4Ga2Se5 by Materials Project

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Abstract

Cs4Ga2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–4.35 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.43–3.94 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.33 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.56 Å. There are five inequivalent Se2- sites.more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-574485

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; Cs4Ga2Se5; Cs-Ga-Se

OSTI Identifier:: 1276583

DOI:: https://doi.org/10.17188/1276583

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                    The Materials Project. Materials Data on Cs4Ga2Se5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276583.

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                    The Materials Project. Materials Data on Cs4Ga2Se5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276583

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                    The Materials Project. 2020.  
"Materials Data on Cs4Ga2Se5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276583.  https://www.osti.gov/servlets/purl/1276583. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1276583,

  title        = {Materials Data on Cs4Ga2Se5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs4Ga2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–4.35 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.43–3.94 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.33 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.56 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to six Cs1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded to four Cs1+ and two equivalent Ga3+ atoms to form distorted SeCs4Ga2 octahedra that share corners with four SeCs6Ga pentagonal bipyramids, edges with two equivalent SeCs4Ga2 octahedra, and edges with three SeCs6Ga pentagonal bipyramids. In the third Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form distorted SeCs6Ga pentagonal bipyramids that share corners with two equivalent SeCs4Ga2 octahedra, a cornercorner with one SeCs6Ga pentagonal bipyramid, edges with two equivalent SeCs4Ga2 octahedra, edges with three SeCs6Ga pentagonal bipyramids, and faces with two equivalent SeCs6Ga pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–64°. In the fourth Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form distorted SeCs6Ga pentagonal bipyramids that share corners with two equivalent SeCs4Ga2 octahedra, a cornercorner with one SeCs6Ga pentagonal bipyramid, an edgeedge with one SeCs4Ga2 octahedra, edges with four SeCs6Ga pentagonal bipyramids, and faces with two equivalent SeCs6Ga pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–59°. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Cs1+ and two Ga3+ atoms.},

  doi          = {10.17188/1276583},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276583

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