Materials Data on ZrSiS by Materials Project
ZrSiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two hydrogen sulfide molecules and one ZrSi sheet oriented in the (0, 0, 1) direction. In the ZrSi sheet, Zr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.82 Å. Si4- is bonded to four equivalent Zr2+ and four equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SiZr4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.51 Å.
- 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:
- 1207647
- Report Number(s):
- mp-3938
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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