Materials Data on KTiCl3 by Materials Project
KTiCl3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.80 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Cl1- atoms to form face-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.55 Å) Ti–Cl bond lengths. In the third Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1274337
- Report Number(s):
- mp-568270
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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