Materials Data on Na2CuSbS3 by Materials Project

doi:10.17188/1269038

Title: Materials Data on Na2CuSbS3 by Materials Project

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Abstract

Na2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, edges with three equivalent NaS6 octahedra, and edges with five equivalent NaS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–S bond distances ranging from 2.85–3.02 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one NaS6 octahedra, corners with two equivalent NaS5 square pyramids, edges with five equivalent NaS6 octahedra, and an edgeedge with one NaS5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Na–S bond distances ranging from 2.82–3.16 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.54 Å. There are threemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-555871

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; Na2CuSbS3; Cu-Na-S-Sb

OSTI Identifier:: 1269038

DOI:: https://doi.org/10.17188/1269038

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                    The Materials Project. Materials Data on Na2CuSbS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269038.

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                    The Materials Project. Materials Data on Na2CuSbS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269038

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                    The Materials Project. 2020.  
"Materials Data on Na2CuSbS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269038.  https://www.osti.gov/servlets/purl/1269038. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1269038,

  title        = {Materials Data on Na2CuSbS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, edges with three equivalent NaS6 octahedra, and edges with five equivalent NaS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–S bond distances ranging from 2.85–3.02 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one NaS6 octahedra, corners with two equivalent NaS5 square pyramids, edges with five equivalent NaS6 octahedra, and an edgeedge with one NaS5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Na–S bond distances ranging from 2.82–3.16 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.54 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Sb3+ atom to form a mixture of edge and corner-sharing SNa5Sb octahedra. The corner-sharing octahedra tilt angles range from 9–12°. In the third S2- site, S2- is bonded to four Na1+, one Cu1+, and one Sb3+ atom to form a mixture of edge and corner-sharing SNa4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–9°.},

  doi          = {10.17188/1269038},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269038

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