Materials Data on Ba2GaSe4 by Materials Project

doi:10.17188/1718346

Title: Materials Data on Ba2GaSe4 by Materials Project

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Abstract

Ba2GaSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se+1.75- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent BaSe7 pentagonal bipyramids, corners with three GaSe4 tetrahedra, edges with two equivalent BaSe7 pentagonal bipyramids, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.32–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.69 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se+1.75- atoms to form GaSe4 tetrahedra that share a cornercorner with one BaSe7 pentagonal bipyramid, corners with two equivalent GaSe4 tetrahedra, and edges withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1195574

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; Ba2GaSe4; Ba-Ga-Se

OSTI Identifier:: 1718346

DOI:: https://doi.org/10.17188/1718346

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                    The Materials Project. Materials Data on Ba2GaSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718346.

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                    The Materials Project. Materials Data on Ba2GaSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718346

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                    The Materials Project. 2020.  
"Materials Data on Ba2GaSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718346.  https://www.osti.gov/servlets/purl/1718346. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1718346,

  title        = {Materials Data on Ba2GaSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2GaSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se+1.75- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent BaSe7 pentagonal bipyramids, corners with three GaSe4 tetrahedra, edges with two equivalent BaSe7 pentagonal bipyramids, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.32–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.69 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se+1.75- atoms to form GaSe4 tetrahedra that share a cornercorner with one BaSe7 pentagonal bipyramid, corners with two equivalent GaSe4 tetrahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ga–Se bond distances ranging from 2.40–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se+1.75- atoms to form GaSe4 tetrahedra that share corners with two equivalent BaSe7 pentagonal bipyramids and corners with two equivalent GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.49 Å. There are eight inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one Se+1.75- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one Se+1.75- atom. In the fifth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the sixth Se+1.75- site, Se+1.75- is bonded to five Ba2+ and one Ga3+ atom to form distorted SeBa5Ga octahedra that share corners with two equivalent SeBa5Ga octahedra, a cornercorner with one SeBa4Ga trigonal bipyramid, and edges with two equivalent SeBa5Ga octahedra. The corner-sharing octahedral tilt angles are 16°. In the seventh Se+1.75- site, Se+1.75- is bonded to four Ba2+ and one Ga3+ atom to form distorted SeBa4Ga trigonal bipyramids that share a cornercorner with one SeBa5Ga octahedra, corners with two equivalent SeBa4Ga trigonal bipyramids, and edges with two equivalent SeBa4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the eighth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom.},

  doi          = {10.17188/1718346},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1718346

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