DOI: 10.17188/1283993
title: Materials Data on Zr3S4 by Materials Project

description: Zr3S4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen 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 distorted edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Zr–S bond distances ranging from 2.29–3.00 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.27–2.98 Å. In the third Zr+2.67+ site, Zr+2.67+ 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 2–8°. There are a spread of Zr–S bond distances ranging from 2.29–2.91 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.30–3.02 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.32–3.02 Å. In the sixth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Zr–S bond distances ranging from 2.29–2.94 Å. In the seventh Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Zr–S bond distances ranging from 2.26–3.07 Å. In the eighth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Zr–S bond distances ranging from 2.19–3.06 Å. In the ninth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Zr–S bond distances ranging from 2.28–3.06 Å. In the tenth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Zr–S bond distances ranging from 2.22–3.09 Å. In the eleventh Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.34–2.98 Å. In the twelfth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Zr–S bond distances ranging from 2.34–2.94 Å. In the thirteenth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.31–3.00 Å. In the fourteenth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Zr–S bond distances ranging from 2.29–3.01 Å. In the fifteenth Zr+2.67+ site, Zr+2.67+ 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 3–9°. There are a spread of Zr–S bond distances ranging from 2.28–2.98 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Zr+2.67+ atoms. In the third S2- site, S2- is bonded to five Zr+2.67+ atoms to form distorted corner-sharing SZr5 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Zr+2.67+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Zr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Zr+2.67+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Zr+2.67+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Zr+2.67+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Zr+2.67+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Zr+2.67+ atoms. In the thirteenth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SZr5 square pyramids. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the fifteenth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SZr5 square pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms.