Materials Data on Ti(PS3)2 by Materials Project
TiP2S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ti2+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ 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:
- 1189707
- Report Number(s):
- mp-13666
- Country of Publication:
- United States
- Language:
- English
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