Materials Data on Ge4Se9 by Materials Project

Abstract

Ge4Se9 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two Ge4Se9 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded to four Se+1.33- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.40 Å. In the second Ge3+ site, Ge3+ is bonded to four Se+1.33- atoms to form corner-sharing GeSe4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.41 Å) Ge–Se bond lengths. In the third Ge3+ site, Ge3+ is bonded to four Se+1.33- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. In the fourth Ge3+ site, Ge3+ is bonded to four Se+1.33- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in an L-shaped geometry to two Ge3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in an L-shaped geometry to two Ge3+ atoms. In the fifth Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to one Ge3+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the eighth Se+1.33- site, Se+1.33- is bonded in a water-like geometry to two Ge3+ atoms. In the ninth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to one Ge3+ atom.