Materials Data on BaCdGeS4 by Materials Project

doi:10.17188/1189771

Title: Materials Data on BaCdGeS4 by Materials Project

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Abstract

BaCdGeS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.63 Å. There are twomore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-13831

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; BaCdGeS4; Ba-Cd-Ge-S

OSTI Identifier:: 1189771

DOI:: https://doi.org/10.17188/1189771

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                    The Materials Project. Materials Data on BaCdGeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189771.

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                    The Materials Project. Materials Data on BaCdGeS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189771

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                    The Materials Project. 2020.  
"Materials Data on BaCdGeS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189771.  https://www.osti.gov/servlets/purl/1189771. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1189771,

  title        = {Materials Data on BaCdGeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCdGeS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.63 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and an edgeedge with one CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and an edgeedge with one CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form distorted corner-sharing SBa2CdGe tetrahedra. In the fourth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe trigonal pyramids.},

  doi          = {10.17188/1189771},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189771

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