Materials Data on K3IrCl6 by Materials Project

doi:10.17188/1264965

Title: Materials Data on K3IrCl6 by Materials Project

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Abstract

K3IrCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.49 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.79 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.64 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. All Ir–Cl bond lengths are 2.38 Å. In the second Ir3+ site, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.39 Å) Ir–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to fourmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-541141

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; K3IrCl6; Cl-Ir-K

OSTI Identifier:: 1264965

DOI:: https://doi.org/10.17188/1264965

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                    The Materials Project. Materials Data on K3IrCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264965.

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                    The Materials Project. Materials Data on K3IrCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264965

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                    The Materials Project. 2020.  
"Materials Data on K3IrCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264965.  https://www.osti.gov/servlets/purl/1264965. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1264965,

  title        = {Materials Data on K3IrCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3IrCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.49 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.79 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.64 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. All Ir–Cl bond lengths are 2.38 Å. In the second Ir3+ site, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.39 Å) Ir–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Ir3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom.},

  doi          = {10.17188/1264965},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264965

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