Materials Data on Ba3Na3(CO3)5 by Materials Project

Abstract

Na3Ba3(CO3)5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.92 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Ba, and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Na, two equivalent Ba, and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Na, two equivalent Ba, and one C atom.