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Title: Materials Data on K3SnIrCl8 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-568970
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3SnIrCl8; Cl-Ir-K-Sn
OSTI Identifier:
1274851
DOI:
10.17188/1274851

Citation Formats

The Materials Project. Materials Data on K3SnIrCl8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274851.
The Materials Project. Materials Data on K3SnIrCl8 by Materials Project. United States. doi:10.17188/1274851.
The Materials Project. 2020. "Materials Data on K3SnIrCl8 by Materials Project". United States. doi:10.17188/1274851. https://www.osti.gov/servlets/purl/1274851. Pub date:Mon Jul 20 00:00:00 EDT 2020
@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 = {2020},
month = {7}
}

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