Materials Data on AgBi2Se3Cl by Materials Project

doi:10.17188/1275381

Title: Materials Data on AgBi2Se3Cl by Materials Project

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Abstract

AgBi2Se3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.83–2.98 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four Se2- and three equivalent Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.07 Å. There are two shorter (3.03 Å) and one longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Se2- and two equivalent Cl1- atoms to form a mixture of distorted edge and face-sharing BiSe5Cl2 pentagonal bipyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.00 Å. Both Bi–Cl bond lengths are 3.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-569939

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; AgBi2Se3Cl; Ag-Bi-Cl-Se

OSTI Identifier:: 1275381

DOI:: https://doi.org/10.17188/1275381

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                    The Materials Project. Materials Data on AgBi2Se3Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275381.

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                    The Materials Project. Materials Data on AgBi2Se3Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1275381

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                    The Materials Project. 2020.  
"Materials Data on AgBi2Se3Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1275381.  https://www.osti.gov/servlets/purl/1275381. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1275381,

  title        = {Materials Data on AgBi2Se3Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgBi2Se3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.83–2.98 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four Se2- and three equivalent Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.07 Å. There are two shorter (3.03 Å) and one longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Se2- and two equivalent Cl1- atoms to form a mixture of distorted edge and face-sharing BiSe5Cl2 pentagonal bipyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.00 Å. Both Bi–Cl bond lengths are 3.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted edge-sharing SeAg2Bi3 square pyramids. Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms.},

  doi          = {10.17188/1275381},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275381

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