Materials Data on K3SnIrCl8 by Materials Project

doi:10.17188/1274851

Title: Materials Data on K3SnIrCl8 by Materials Project

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Abstract

K3IrSnCl8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 3.15–3.64 Å. In the second 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 3.24–3.58 Å. Ir3+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.37–2.46 Å. Sn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Sn–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded to five K1+ and one Ir3+ atom to form distorted corner-sharing ClK5Ir octahedra. The corner-sharing octahedral tilt angles are 43°. Inmore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-568970

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; K3SnIrCl8; Cl-Ir-K-Sn

OSTI Identifier:: 1274851

DOI:: https://doi.org/10.17188/1274851

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                    The Materials Project. Materials Data on K3SnIrCl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274851.

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                    The Materials Project. Materials Data on K3SnIrCl8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274851

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                    The Materials Project. 2020.  
"Materials Data on K3SnIrCl8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274851.  https://www.osti.gov/servlets/purl/1274851. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1274851,

  title        = {Materials Data on K3SnIrCl8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3IrSnCl8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 3.15–3.64 Å. In the second 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 3.24–3.58 Å. Ir3+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.37–2.46 Å. Sn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Sn–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded to five K1+ and one Ir3+ atom to form distorted corner-sharing ClK5Ir octahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom.},

  doi          = {10.17188/1274851},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274851

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