Materials Data on K2Ge2Se5 by Materials Project

Abstract

K2Ge2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.93 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.73 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.88 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.98 Å. There are four inequivalent Ge4+ sites. In the first 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 2.29–2.44 Å. In the second 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 2.31–2.43 Å. In the third 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 2.31–2.42 Å. 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 2.31–2.42 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one Ge4+ atom to form distorted SeK4Ge trigonal bipyramids that share a cornercorner with one SeK3Ge2 square pyramid, corners with three equivalent SeK3Ge trigonal pyramids, edges with two equivalent SeK3Ge2 square pyramids, and an edgeedge with one SeK4Ge trigonal bipyramid. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded to three K1+ and one Ge4+ atom to form distorted SeK3Ge trigonal pyramids that share corners with three equivalent SeK4Ge trigonal bipyramids and an edgeedge with one SeK3Ge2 square pyramid. In the sixth Se2- site, Se2- is bonded to three K1+ and two Ge4+ atoms to form distorted SeK3Ge2 square pyramids that share a cornercorner with one SeK4Ge trigonal bipyramid, an edgeedge with one SeK3Ge2 square pyramid, edges with two equivalent SeK4Ge trigonal bipyramids, and an edgeedge with one SeK3Ge trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to three K1+ and two Ge4+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms.