Materials Data on K2MgGeO4 by Materials Project

Abstract

K2MgGeO4 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 four O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.90 Å. In the second 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 2.65–2.88 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.86 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 2.64–2.91 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four GeO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.98 Å) Mg–O bond length. 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 MgO4 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 MgO4 tetrahedra. All Ge–O bond lengths are 1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Mg2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Mg2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom.