Materials Data on Yb2SnS5 by Materials Project

doi:10.17188/1672850

Title: Materials Data on Yb2SnS5 by Materials Project

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Abstract

Yb2SnS5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.25 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.11 Å. Sn4+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sn–S bond distances ranging from 2.45–2.87 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two equivalent Yb3+ and four equivalent Sn4+ atoms to form SYb2Sn4 octahedra that share edges with two equivalent SYb2Sn4 octahedra and edges with four equivalent SYb4Sn trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ and one Sn4+ atom to form distorted SYb4Sn trigonal bipyramids that share edges with two equivalent SYb2Sn4more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1216061

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; Yb2SnS5; S-Sn-Yb

OSTI Identifier:: 1672850

DOI:: https://doi.org/10.17188/1672850

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                    The Materials Project. Materials Data on Yb2SnS5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672850.

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                    The Materials Project. Materials Data on Yb2SnS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672850

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                    The Materials Project. 2020.  
"Materials Data on Yb2SnS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672850.  https://www.osti.gov/servlets/purl/1672850. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1672850,

  title        = {Materials Data on Yb2SnS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Yb2SnS5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.25 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.11 Å. Sn4+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sn–S bond distances ranging from 2.45–2.87 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two equivalent Yb3+ and four equivalent Sn4+ atoms to form SYb2Sn4 octahedra that share edges with two equivalent SYb2Sn4 octahedra and edges with four equivalent SYb4Sn trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ and one Sn4+ atom to form distorted SYb4Sn trigonal bipyramids that share edges with two equivalent SYb2Sn4 octahedra and edges with two equivalent SYb4Sn trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.11 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Yb3+ and two equivalent S2- atoms.},

  doi          = {10.17188/1672850},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1672850

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