Materials Data on Cd2Ga2Se5 by Materials Project

doi:10.17188/1667183

Title: Materials Data on Cd2Ga2Se5 by Materials Project

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Abstract

Cd2Ga2Se5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with five CdSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.64–2.74 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with six GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.45–2.48 Å. There are five inequivalent Se2- sites. In the first Se2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1227014

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; Cd2Ga2Se5; Cd-Ga-Se

OSTI Identifier:: 1667183

DOI:: https://doi.org/10.17188/1667183

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                    The Materials Project. Materials Data on Cd2Ga2Se5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667183.

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                    The Materials Project. Materials Data on Cd2Ga2Se5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667183

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                    The Materials Project. 2020.  
"Materials Data on Cd2Ga2Se5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667183.  https://www.osti.gov/servlets/purl/1667183. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1667183,

  title        = {Materials Data on Cd2Ga2Se5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd2Ga2Se5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with five CdSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.64–2.74 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with six GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.45–2.48 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SeCd3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms.},

  doi          = {10.17188/1667183},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1667183

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