Materials Data on Ba2ZnSe3 by Materials Project

doi:10.17188/1664137

Title: Materials Data on Ba2ZnSe3 by Materials Project

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Abstract

Ba2ZnSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with three equivalent BaSe7 pentagonal bipyramids, corners with four equivalent ZnSe4 tetrahedra, edges with eleven BaSe7 pentagonal bipyramids, and edges with three equivalent ZnSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.24–3.50 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with seven BaSe7 pentagonal bipyramids, edges with seven BaSe7 pentagonal bipyramids, edges with four equivalent ZnSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.31–3.42 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent BaSe7 pentagonal bipyramids, corners with two equivalent ZnSe4 tetrahedra, and edges with seven BaSe7 pentagonal bipyramids. There are a spread of Zn–Se bond distances ranging from 2.49–2.62 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1190528

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; Ba2ZnSe3; Ba-Se-Zn

OSTI Identifier:: 1664137

DOI:: https://doi.org/10.17188/1664137

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                    The Materials Project. Materials Data on Ba2ZnSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664137.

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                    The Materials Project. Materials Data on Ba2ZnSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664137

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                    The Materials Project. 2020.  
"Materials Data on Ba2ZnSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664137.  https://www.osti.gov/servlets/purl/1664137. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1664137,

  title        = {Materials Data on Ba2ZnSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2ZnSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with three equivalent BaSe7 pentagonal bipyramids, corners with four equivalent ZnSe4 tetrahedra, edges with eleven BaSe7 pentagonal bipyramids, and edges with three equivalent ZnSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.24–3.50 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with seven BaSe7 pentagonal bipyramids, edges with seven BaSe7 pentagonal bipyramids, edges with four equivalent ZnSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.31–3.42 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent BaSe7 pentagonal bipyramids, corners with two equivalent ZnSe4 tetrahedra, and edges with seven BaSe7 pentagonal bipyramids. There are a spread of Zn–Se bond distances ranging from 2.49–2.62 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Zn2+ atom. In the third Se2- site, Se2- is bonded to five Ba2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SeBa5Zn octahedra. The corner-sharing octahedral tilt angles are 24°.},

  doi          = {10.17188/1664137},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1664137

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