Materials Data on Na3InBi2 by Materials Project

doi:10.17188/1276759

Title: Materials Data on Na3InBi2 by Materials Project

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Abstract

Na3InBi2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.75 Å. There are a spread of Na–Bi bond distances ranging from 3.21–3.37 Å. In the second Na site, Na is bonded to four Bi atoms to form distorted corner-sharing NaBi4 tetrahedra. There are a spread of Na–Bi bond distances ranging from 3.25–3.35 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.66 Å. In the fourth Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.87 Å. There are a spread of Na–Bi bond distances ranging from 3.48–3.54 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to two In and five Bi atoms. There are one shorter (3.65more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-580161

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; Na3InBi2; Bi-In-Na

OSTI Identifier:: 1276759

DOI:: https://doi.org/10.17188/1276759

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                    The Materials Project. Materials Data on Na3InBi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276759.

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                    The Materials Project. Materials Data on Na3InBi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276759

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                    The Materials Project. 2020.  
"Materials Data on Na3InBi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276759.  https://www.osti.gov/servlets/purl/1276759. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1276759,

  title        = {Materials Data on Na3InBi2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3InBi2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.75 Å. There are a spread of Na–Bi bond distances ranging from 3.21–3.37 Å. In the second Na site, Na is bonded to four Bi atoms to form distorted corner-sharing NaBi4 tetrahedra. There are a spread of Na–Bi bond distances ranging from 3.25–3.35 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.66 Å. In the fourth Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.87 Å. There are a spread of Na–Bi bond distances ranging from 3.48–3.54 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to two In and five Bi atoms. There are one shorter (3.65 Å) and one longer (3.73 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.39–3.72 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Na–Bi bond distances ranging from 3.48–3.75 Å. In the seventh Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.32 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Na–Bi bond distances ranging from 3.48–3.77 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to two In and four Bi atoms. There are one shorter (3.61 Å) and one longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.47–3.58 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to one Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.08–3.15 Å. In the second In site, In is bonded in a 6-coordinate geometry to two Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.10–3.17 Å. In the third In site, In is bonded in a 4-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.11–3.18 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Na and two In atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two equivalent In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to six Na and two equivalent In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms.},

  doi          = {10.17188/1276759},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1276759

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