Materials Data on K4Ge(SeO)4 by Materials Project

Abstract

K4Ge(SeO)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.82 Å. In the second K1+ site, K1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (2.60 Å) and one longer (2.66 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se and three O2- atoms. The K–Se bond length is 3.24 Å. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to four Se and two O2- atoms. There are two shorter (3.28 Å) and two longer (3.42 Å) K–Se bond lengths. There are one shorter (2.69 Å) and one longer (3.19 Å) K–O bond lengths. Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are one shorter (2.33 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three K1+ and one Ge4+ atom. In the second Se site, Se is bonded in a distorted single-bond geometry to one K1+, one Ge4+, and one O2- atom. The Se–O bond length is 1.79 Å. In the third Se site, Se is bonded in a 1-coordinate geometry to one K1+, one Ge4+, and one O2- atom. The Se–O bond length is 1.78 Å. In the fourth Se site, Se is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Se atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se atom.