Materials Data on Zr2(SeS)3 by Materials Project

doi:10.17188/1758703

Title: Materials Data on Zr2(SeS)3 by Materials Project

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Abstract

ZrSSe2ZrSeS2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ZrSeS2 ribbon oriented in the (0, 1, 0) direction and one ZrSSe2 sheet oriented in the (0, 0, 1) direction. In the ZrSeS2 ribbon, Zr3+ is bonded in a 6-coordinate geometry to two equivalent Se and four S2- atoms. Both Zr–Se bond lengths are 2.76 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Zr–S bond lengths. Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. In the ZrSSe2 sheet, Zr3+ is bonded in a 2-coordinate geometry to four Se and two equivalent S2- atoms. All Zr–Se bond lengths are 2.76 Å. Both Zr–S bond lengths are 2.63 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1215597

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; Zr2(SeS)3; S-Se-Zr

OSTI Identifier:: 1758703

DOI:: https://doi.org/10.17188/1758703

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                    The Materials Project. Materials Data on Zr2(SeS)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758703.

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                    The Materials Project. Materials Data on Zr2(SeS)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758703

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                    The Materials Project. 2020.  
"Materials Data on Zr2(SeS)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758703.  https://www.osti.gov/servlets/purl/1758703. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758703,

  title        = {Materials Data on Zr2(SeS)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrSSe2ZrSeS2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ZrSeS2 ribbon oriented in the (0, 1, 0) direction and one ZrSSe2 sheet oriented in the (0, 0, 1) direction. In the ZrSeS2 ribbon, Zr3+ is bonded in a 6-coordinate geometry to two equivalent Se and four S2- atoms. Both Zr–Se bond lengths are 2.76 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Zr–S bond lengths. Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. In the ZrSSe2 sheet, Zr3+ is bonded in a 2-coordinate geometry to four Se and two equivalent S2- atoms. All Zr–Se bond lengths are 2.76 Å. Both Zr–S bond lengths are 2.63 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalent S2- atoms. There are one shorter (2.23 Å) and one longer (3.20 Å) Se–S bond lengths. In the second Se site, Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and two equivalent Se atoms.},

  doi          = {10.17188/1758703},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758703

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