Materials Data on BaGa2GeSe6 by Materials Project

doi:10.17188/1732711

Title: Materials Data on BaGa2GeSe6 by Materials Project

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Abstract

BaGa2GeSe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Se2- atoms to form BaSe12 cuboctahedra that share corners with two equivalent GeSe4 tetrahedra, corners with four GaSe4 tetrahedra, edges with six equivalent BaSe12 cuboctahedra, edges with three equivalent GeSe4 tetrahedra, and edges with six GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.60–3.91 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 two equivalent BaSe12 cuboctahedra, corners with two equivalent GaSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and edges with three equivalent BaSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent BaSe12 cuboctahedra, corners with two equivalent GaSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and edges with three equivalent BaSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.47 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent BaSe12more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1227970

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; BaGa2GeSe6; Ba-Ga-Ge-Se

OSTI Identifier:: 1732711

DOI:: https://doi.org/10.17188/1732711

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                    The Materials Project. Materials Data on BaGa2GeSe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732711.

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                    The Materials Project. Materials Data on BaGa2GeSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732711

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                    The Materials Project. 2020.  
"Materials Data on BaGa2GeSe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732711.  https://www.osti.gov/servlets/purl/1732711. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1732711,

  title        = {Materials Data on BaGa2GeSe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaGa2GeSe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Se2- atoms to form BaSe12 cuboctahedra that share corners with two equivalent GeSe4 tetrahedra, corners with four GaSe4 tetrahedra, edges with six equivalent BaSe12 cuboctahedra, edges with three equivalent GeSe4 tetrahedra, and edges with six GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.60–3.91 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 two equivalent BaSe12 cuboctahedra, corners with two equivalent GaSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and edges with three equivalent BaSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent BaSe12 cuboctahedra, corners with two equivalent GaSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and edges with three equivalent BaSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.47 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent BaSe12 cuboctahedra, corners with four GaSe4 tetrahedra, and edges with three equivalent BaSe12 cuboctahedra. There are one shorter (2.39 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom.},

  doi          = {10.17188/1732711},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732711

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