Materials Data on KBaV5(H2O7)2 by Materials Project

Abstract

(KBaV5HO14)2(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one KBaV5HO14 framework. In the KBaV5HO14 framework, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 3.02 Å. There are a spread of K–O bond distances ranging from 2.56–3.02 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.97 Å. There are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.38 Å. In the second V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. In the fourth V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.34 Å. In the fifth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.15 Å. H1+ is bonded in a distorted single-bond geometry to one K1+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one V+4.20+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one V+4.20+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, and two V+4.20+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, and two V+4.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+4.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one V+4.20+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the thirteenth O2- site, O2- is bonded to six V+4.20+ atoms to form distorted edge-sharing OV6 octahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one V+4.20+ atom.