Materials Data on Zr3S4 by Materials Project
Zr3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Zr–S bond distances ranging from 2.53–2.64 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Zr–S bond distances ranging from 2.59–2.75 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.63–2.74 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.64–2.71 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the sixth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.54–2.63 Å. In the seventh Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. In the eighth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.55 Å) and four longer (2.61 Å) Zr–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the second S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the third S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the fifth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the eighth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the ninth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ 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:
- 1283975
- Report Number(s):
- mp-684711
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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