Materials Data on Ge(PbS2)2 by Materials Project

doi:10.17188/1263314

Title: Materials Data on Ge(PbS2)2 by Materials Project

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Abstract

Pb2GeS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.59 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent GeS4 tetrahedra and edges with two equivalent GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.98–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.58 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one PbS6 pentagonal pyramid and an edgeedge with one PbS6 pentagonal pyramid. There are a spread of Ge–S bond distances ranging from 2.23–2.27 Å. There are four inequivalent S2- sites. In the first S2- site,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-531296

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; Ge(PbS2)2; Ge-Pb-S

OSTI Identifier:: 1263314

DOI:: https://doi.org/10.17188/1263314

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                    The Materials Project. Materials Data on Ge(PbS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263314.

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                    The Materials Project. Materials Data on Ge(PbS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263314

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                    The Materials Project. 2020.  
"Materials Data on Ge(PbS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263314.  https://www.osti.gov/servlets/purl/1263314. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1263314,

  title        = {Materials Data on Ge(PbS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb2GeS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.59 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent GeS4 tetrahedra and edges with two equivalent GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.98–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.58 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one PbS6 pentagonal pyramid and an edgeedge with one PbS6 pentagonal pyramid. There are a spread of Ge–S bond distances ranging from 2.23–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Ge4+ atom.},

  doi          = {10.17188/1263314},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1263314

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