Materials Data on Cs3GeAsSe5 by Materials Project

doi:10.17188/1276997

Title: Materials Data on Cs3GeAsSe5 by Materials Project

Abstract

Cs3GeAsSe5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.20 Å. In the third Cs1+ site, Cs1+ is bonded to seven Se2- atoms to form distorted CsSe7 pentagonal bipyramids that share corners with two equivalent GeSe4 tetrahedra, edges with two equivalent CsSe7 pentagonal bipyramids, and edges with two equivalent GeSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.66–3.94 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent CsSe7 pentagonal bipyramids and edges with two equivalent CsSe7 pentagonal bipyramids. There are two shorter (2.33 Å) and two longer (2.48 Å) Ge–Se bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.52 Å. There are five inequivalent Se2- sites. Inmore »« less

Publication Date:: 2020-05-01

Other Number(s):: mp-582708

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Cs3GeAsSe5; As-Cs-Ge-Se

OSTI Identifier:: 1276997

DOI:: https://doi.org/10.17188/1276997

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                    The Materials Project. Materials Data on Cs3GeAsSe5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276997.

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                    The Materials Project. Materials Data on Cs3GeAsSe5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276997

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                    The Materials Project. 2020.  
"Materials Data on Cs3GeAsSe5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276997.  https://www.osti.gov/servlets/purl/1276997. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1276997,

  title        = {Materials Data on Cs3GeAsSe5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3GeAsSe5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.20 Å. In the third Cs1+ site, Cs1+ is bonded to seven Se2- atoms to form distorted CsSe7 pentagonal bipyramids that share corners with two equivalent GeSe4 tetrahedra, edges with two equivalent CsSe7 pentagonal bipyramids, and edges with two equivalent GeSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.66–3.94 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent CsSe7 pentagonal bipyramids and edges with two equivalent CsSe7 pentagonal bipyramids. There are two shorter (2.33 Å) and two longer (2.48 Å) Ge–Se bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.52 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ge4+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+, one Ge4+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cs1+ and one As3+ atom.},

  doi          = {10.17188/1276997},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)