Materials Data on K2GaB5(H4O7)2 by Materials Project

Abstract

K2GaB5(H4O7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms.