Materials Data on CuSbPbS3 by Materials Project

doi:10.17188/1280917

Title: Materials Data on CuSbPbS3 by Materials Project

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Abstract

PbCuSbS3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.56 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Cu1+, one Pb2+, and one Sb3+ atom. In the second S2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-649774

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; CuSbPbS3; Cu-Pb-S-Sb

OSTI Identifier:: 1280917

DOI:: https://doi.org/10.17188/1280917

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                    The Materials Project. Materials Data on CuSbPbS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280917.

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                    The Materials Project. Materials Data on CuSbPbS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280917

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                    The Materials Project. 2020.  
"Materials Data on CuSbPbS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280917.  https://www.osti.gov/servlets/purl/1280917. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1280917,

  title        = {Materials Data on CuSbPbS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbCuSbS3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.56 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Cu1+, one Pb2+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two Pb2+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, two Pb2+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu1+, three Pb2+, and one Sb3+ atom.},

  doi          = {10.17188/1280917},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1280917

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