Materials Data on K2Ge3(BO5)2 by Materials Project

Abstract

K2Ge3(BO5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four GeO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.75 Å) and two 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 a cornercorner with one GeO4 tetrahedra and corners with three BO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one B3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one Ge4+ atom.