Materials Data on Zr23S32 by Materials Project
Zr23S32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Zr+2.78+ sites. In the first Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.58–2.61 Å. In the second Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.55–2.64 Å. In the third Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.63 Å. In the fourth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–S bond distances ranging from 2.61–2.70 Å. In the fifth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–S bond distances ranging from 2.56–2.71 Å. In the sixth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.55–2.64 Å. In the seventh Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.61 Å. In the eighth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–S bond distances ranging from 2.54–2.70 Å. In the ninth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.58–2.64 Å. In the tenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–S bond distances ranging from 2.53–2.68 Å. In the eleventh Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Zr–S bond distances ranging from 2.61–2.69 Å. In the twelfth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.64 Å. In the thirteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. In the fourteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. In the fifteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.54–2.63 Å. In the sixteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.71 Å. In the seventeenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.72 Å. In the eighteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.65 Å. In the nineteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.65 Å. In the twentieth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.62 Å. In the twenty-first Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.72 Å. In the twenty-second Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.52–2.64 Å. In the twenty-third Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Zr–S bond distances ranging from 2.54–2.65 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a T-shaped geometry to three Zr+2.78+ atoms. In the second S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fifth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the ninth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the tenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fourteenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr5 square pyramids, edges with two equivalent SZr6 octahedra, and edges with four SZr5 square pyramids. In the fifteenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share a cornercorner with one SZr6 octahedra and edges with two SZr5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the sixteenth S2- site, S2- is bonded to six Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr6 octahedra. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the nineteenth S2- site, S2- is bonded in a T-shaped geometry to three Zr+2.78+ atoms. In the twentieth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with three SZr5 square pyramids, an edgeedge with one SZr6 octahedra, and edges with three SZr5 square pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-third S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr6 octahedra, corners with two SZr5 square pyramids, and edges with four SZr5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr+2.78+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr5 square pyramids, edges with two equivalent SZr6 octahedra, and edges with four SZr5 square pyramids. In the twenty-sixth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with three SZr5 square pyramids, an edgeedge with one SZr6 octahedra, and edges with three SZr5 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr+2.78+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirty-second S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids.
- 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:
- 1282364
- Report Number(s):
- mp-673649
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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