Materials Data on Ti2S by Materials Project
Ti2S crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.85 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.44–2.72 Å. In the third Ti site, Ti is bonded to five S atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.45–2.48 Å. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.51–2.61 Å. In the fifth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.44 Å) and one longer (2.52 Å) Ti–S bond lengths. In the sixth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Ti–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the second S site, S is bonded in a 9-coordinate geometry to nine Ti atoms. In the third S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids.
- 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:
- 1277874
- Report Number(s):
- mp-616559
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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