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DOE OSTI · 1742641

Materials Data on KTi4Cl11 by Materials Project

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Abstract

KTi4Cl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.47–3.83 Å. There are three inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form a mixture of face and edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.58 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.38–2.59 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form a mixture of face and edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.40–2.49 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Ti+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Ti+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Ti+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ti+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Ti+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Ti+2.50+ atoms.

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36 MATERIALS SCIENCECl-K-Ticrystal structureKTi4Cl11

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2020-06-04. Materials Data on KTi4Cl11 by Materials Project. https://doi.org/10.17188/1742641

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36 MATERIALS SCIENCE↗