Materials Data on MnCd(GaSe2)4 by Materials Project

doi:10.17188/1695349

Title: Materials Data on MnCd(GaSe2)4 by Materials Project

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Abstract

MnCd(GaSe2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.57 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with four GaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1221886

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; MnCd(GaSe2)4; Cd-Ga-Mn-Se

OSTI Identifier:: 1695349

DOI:: https://doi.org/10.17188/1695349

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                    The Materials Project. Materials Data on MnCd(GaSe2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695349.

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                    The Materials Project. Materials Data on MnCd(GaSe2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695349

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                    The Materials Project. 2020.  
"Materials Data on MnCd(GaSe2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695349.  https://www.osti.gov/servlets/purl/1695349. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1695349,

  title        = {Materials Data on MnCd(GaSe2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnCd(GaSe2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.57 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with four GaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.},

  doi          = {10.17188/1695349},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1695349

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