Materials Data on K3SnIrCl8 by Materials Project
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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1274851
- Report Number(s):
- mp-568970
- Country of Publication:
- United States
- Language:
- English
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