Materials Data on Zr5Se8 by Materials Project

Zr5Se8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Zr5Se8 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.55–2.64 Å. In the second Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form corner-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.46–2.62 Å. In the third Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form corner-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.37–2.68 Å. In the fourth Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.38–2.87 Å. In the fifth Zr+3.20+ site, Zr+3.20+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.37–2.73 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Zr+3.20+ atoms to form distorted edge-sharing SeZr5 square pyramids. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to four Zr+3.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Zr+3.20+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Zr+3.20+ atoms. In the fifth Se2- site, Se2- is bonded in a single-bond geometry to one Zr+3.20+ atom. In the sixth Se2- site, Se2- is bonded in a linear geometry to two Zr+3.20+ atoms. In the seventh Se2- site, Se2- is bonded in a single-bond geometry to one Zr+3.20+ atom. In the eighth Se2- site, Se2- is bonded in a single-bond geometry to one Zr+3.20+ atom.