Materials Data on ScU8S17 by Materials Project

doi:10.17188/1277988

Title: Materials Data on ScU8S17 by Materials Project

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Abstract

U8ScS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.88+ sites. In the first U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.82 Å. In the second U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.90 Å. In the third U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.67–3.00 Å. Sc3+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Sc–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to six U+3.88+ atoms to form a mixture of corner and face-sharing SU6 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the fourth S2- site, S2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-619571

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; ScU8S17; S-Sc-U

OSTI Identifier:: 1277988

DOI:: https://doi.org/10.17188/1277988

Citation Formats


                    The Materials Project. Materials Data on ScU8S17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277988.

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                    The Materials Project. Materials Data on ScU8S17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277988

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                    The Materials Project. 2020.  
"Materials Data on ScU8S17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277988.  https://www.osti.gov/servlets/purl/1277988. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1277988,

  title        = {Materials Data on ScU8S17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U8ScS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.88+ sites. In the first U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.82 Å. In the second U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.90 Å. In the third U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.67–3.00 Å. Sc3+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Sc–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to six U+3.88+ atoms to form a mixture of corner and face-sharing SU6 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the fifth S2- site, S2- is bonded to three U+3.88+ and one Sc3+ atom to form distorted SScU3 tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SScU3 tetrahedra, a cornercorner with one SScU3 trigonal pyramid, edges with two equivalent SScU3 tetrahedra, and an edgeedge with one SScU3 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the seventh S2- site, S2- is bonded to three U+3.88+ and one Sc3+ atom to form distorted SScU3 trigonal pyramids that share corners with two equivalent SScU3 tetrahedra, a cornercorner with one SScU3 trigonal pyramid, edges with two equivalent SScU3 tetrahedra, and a faceface with one SU6 octahedra.},

  doi          = {10.17188/1277988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277988

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