Materials Data on Hf2Se3 by Materials Project

Abstract

Hf2Se3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf sites. In the first Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.59–2.79 Å. In the second Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.58–2.79 Å. In the third Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Hf–Se bond distances ranging from 2.62–2.76 Å. In the fourth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.63–2.74 Å. In the fifth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.62–2.74 Å. In the sixth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.63–2.74 Å. In the seventh Hf site, Hf is bonded to six Se atoms to form a mixture of edge, face, and corner-sharing HfSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Hf–Se bond distances ranging from 2.62–2.75 Å. In the eighth Hf site, Hf is bonded to six Se atoms to form a mixture of edge and corner-sharing HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Hf–Se bond distances ranging from 2.63–2.73 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the seventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the ninth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the tenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the eleventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Hf atoms.