Materials Data on ZrTl2PbS4 by Materials Project

doi:10.17188/1655610

Title: Materials Data on ZrTl2PbS4 by Materials Project

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Abstract

ZrTl2PbS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with two equivalent ZrS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Zr–S bond distances ranging from 2.56–2.67 Å. Tl1+ is bonded to six S2- atoms to form distorted TlS6 octahedra that share corners with three equivalent ZrS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent ZrS6 octahedra, edges with three equivalent PbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Tl–S bond distances ranging from 3.09–3.39 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with two equivalent PbS6 octahedra, edges with four equivalent ZrS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Pb–S bond distances ranging from 2.94–2.99 Å. There are two inequivalent S2- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1188093

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; ZrTl2PbS4; Pb-S-Tl-Zr

OSTI Identifier:: 1655610

DOI:: https://doi.org/10.17188/1655610

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                    The Materials Project. Materials Data on ZrTl2PbS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655610.

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                    The Materials Project. Materials Data on ZrTl2PbS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655610

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                    The Materials Project. 2020.  
"Materials Data on ZrTl2PbS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655610.  https://www.osti.gov/servlets/purl/1655610. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1655610,

  title        = {Materials Data on ZrTl2PbS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrTl2PbS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with two equivalent ZrS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Zr–S bond distances ranging from 2.56–2.67 Å. Tl1+ is bonded to six S2- atoms to form distorted TlS6 octahedra that share corners with three equivalent ZrS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent ZrS6 octahedra, edges with three equivalent PbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Tl–S bond distances ranging from 3.09–3.39 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with two equivalent PbS6 octahedra, edges with four equivalent ZrS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Pb–S bond distances ranging from 2.94–2.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Zr4+, three equivalent Tl1+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing SZr2Tl3Pb octahedra. The corner-sharing octahedral tilt angles are 7°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+, three equivalent Tl1+, and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1655610},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1655610

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