Materials Data on K2ZnGeO4 by Materials Project

Abstract

K2ZnGeO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.07 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.32 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.31 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.86 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GeO4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom.