Materials Data on ErCuPbS3 by Materials Project

doi:10.17188/1759452

Title: Materials Data on ErCuPbS3 by Materials Project

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Abstract

ErCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.71 Å) and two longer (2.75 Å) Er–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and three equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Cu1+, and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalentmore » Pb2+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1225628

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; ErCuPbS3; Cu-Er-Pb-S

OSTI Identifier:: 1759452

DOI:: https://doi.org/10.17188/1759452

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                    The Materials Project. Materials Data on ErCuPbS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759452.

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                    The Materials Project. Materials Data on ErCuPbS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759452

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                    The Materials Project. 2020.  
"Materials Data on ErCuPbS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759452.  https://www.osti.gov/servlets/purl/1759452. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759452,

  title        = {Materials Data on ErCuPbS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.71 Å) and two longer (2.75 Å) Er–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and three equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Cu1+, and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1759452},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759452

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