Materials Data on Ca2Bi7 by Materials Project

doi:10.17188/1652345

Title: Materials Data on Ca2Bi7 by Materials Project

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Abstract

Ca2Bi7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca2Bi7 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 12-coordinate geometry to nine Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.38–3.55 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Ca and six Bi atoms to form distorted edge-sharing BiCa6Bi6 cuboctahedra. There are two shorter (3.44 Å) and four longer (3.52 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Ca and one Bi atom. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Ca and one Bi atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1227392

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; Ca2Bi7; Bi-Ca

OSTI Identifier:: 1652345

DOI:: https://doi.org/10.17188/1652345

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                    The Materials Project. Materials Data on Ca2Bi7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652345.

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                    The Materials Project. Materials Data on Ca2Bi7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652345

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                    The Materials Project. 2020.  
"Materials Data on Ca2Bi7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652345.  https://www.osti.gov/servlets/purl/1652345. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1652345,

  title        = {Materials Data on Ca2Bi7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Bi7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca2Bi7 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 12-coordinate geometry to nine Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.38–3.55 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Ca and six Bi atoms to form distorted edge-sharing BiCa6Bi6 cuboctahedra. There are two shorter (3.44 Å) and four longer (3.52 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Ca and one Bi atom. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Ca and one Bi atom.},

  doi          = {10.17188/1652345},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652345

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