Materials Data on KB6P(H2O7)2 by Materials Project

Abstract

KB6P(H2O7)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.87 Å) and four longer (3.02 Å) K–O bond lengths. There are two 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 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All P–O bond lengths are 1.54 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom.