Materials Data on BaNaPSO12 by Materials Project
NaBaPSO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.73 Å) and three longer (2.76 Å) Na–O bond lengths. Ba is bonded in a 6-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. P is bonded in a trigonal planar geometry to three equivalent O atoms. All P–O bond lengths are 1.49 Å. S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Ba, and one S atom. In the second O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Ba, and one O atom.