Materials Data on K3Bi2I9 by Materials Project

doi:10.17188/1680345

Title: Materials Data on K3Bi2I9 by Materials Project

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Abstract

K3Bi2I9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.62–4.16 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.58–4.22 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.12 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.60–4.16 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.64–4.13 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Mon Oct 29 00:00:00 EDT 2018

Other Number(s):: mp-1120776

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; K3Bi2I9; Bi-I-K

OSTI Identifier:: 1680345

DOI:: https://doi.org/10.17188/1680345

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                    The Materials Project. Materials Data on K3Bi2I9 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1680345.

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                    The Materials Project. Materials Data on K3Bi2I9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680345

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                    The Materials Project. 2018.  
"Materials Data on K3Bi2I9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680345.  https://www.osti.gov/servlets/purl/1680345. Pub date:Mon Oct 29 00:00:00 EDT 2018

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@article{osti_1680345,

  title        = {Materials Data on K3Bi2I9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Bi2I9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.62–4.16 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.58–4.22 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.12 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.60–4.16 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.64–4.13 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Bi–I bond distances ranging from 2.98–3.28 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Bi–I bond distances ranging from 2.96–3.29 Å. In the third Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Bi–I bond distances ranging from 2.97–3.29 Å. In the fourth Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Bi–I bond distances ranging from 2.98–3.27 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Bi3+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two K1+ and two Bi3+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the tenth I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two K1+ and two Bi3+ atoms. In the eleventh I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the thirteenth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Bi3+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the fifteenth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Bi3+ atoms. In the sixteenth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Bi3+ atom. In the eighteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Bi3+ atom.},

  doi          = {10.17188/1680345},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Oct 29 00:00:00 EDT 2018},

  month        = {Mon Oct 29 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1680345

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