Materials Data on RbSmGeSe4 by Materials Project

doi:10.17188/1274091

Title: Materials Data on RbSmGeSe4 by Materials Project

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Abstract

RbSmGeSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.01 Å. Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with two equivalent SmSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.99–3.12 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and edges with three equivalent SmSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to one Rb1+, two equivalent Sm3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded to three equivalent Rb1+, one Sm3+, and one Ge4+ atom tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-567873

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; RbSmGeSe4; Ge-Rb-Se-Sm

OSTI Identifier:: 1274091

DOI:: https://doi.org/10.17188/1274091

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                    The Materials Project. Materials Data on RbSmGeSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274091.

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                    The Materials Project. Materials Data on RbSmGeSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274091

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                    The Materials Project. 2020.  
"Materials Data on RbSmGeSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274091.  https://www.osti.gov/servlets/purl/1274091. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1274091,

  title        = {Materials Data on RbSmGeSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbSmGeSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.01 Å. Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with two equivalent SmSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.99–3.12 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and edges with three equivalent SmSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to one Rb1+, two equivalent Sm3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded to three equivalent Rb1+, one Sm3+, and one Ge4+ atom to form distorted corner-sharing SeRb3SmGe trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Sm3+, and one Ge4+ atom.},

  doi          = {10.17188/1274091},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274091

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