Materials Data on GeSe2 by Materials Project

Abstract

GeSe2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two GeSe2 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.41 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ge–Se bond lengths. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.41 Å) Ge–Se bond lengths. In the fourth Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.39–2.41 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Ge4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Ge4+ atoms. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms.