Materials Data on BaBAsO5 by Materials Project

Abstract

BaBAsO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.06 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.54 Å) B–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.77 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one B3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one B3+, and one As5+ atom.