Materials Data on K3Ti2P5S18 by Materials Project
K3Ti2P5S18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.73 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.62 Å. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.49 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.16 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Ti4+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Ti4+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Ti4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom.
- 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:
- 1666641
- Report Number(s):
- mp-1211873
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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