Materials Data on Zr63S128 by Materials Project
(ZrS2)48Zr15S32 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr15S32 sheet oriented in the (0, 0, 1) direction and three ZrS2 sheets oriented in the (0, 0, 1) direction. In the Zr15S32 sheet, there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.63 Å. In the second Zr site, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.57–2.59 Å. In the third Zr site, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. All Zr–S bond lengths are 2.58 Å. There are five inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to two equivalent Zr atoms. In the second S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the third S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the fourth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the fifth S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In each ZrS2 sheet, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. All Zr–S bond lengths are 2.58 Å. There are eight inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the second S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. All S–Zr bond lengths are 2.58 Å. In the third S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the fourth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the fifth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. All S–Zr bond lengths are 2.58 Å. In the sixth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. All S–Zr bond lengths are 2.58 Å. In the seventh S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the eighth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr 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:
- 1355516
- Report Number(s):
- mp-1024087
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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