Materials Data on BaH(NO2)2 by Materials Project

Abstract

BaH(NO2)2 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one N, two equivalent H, and eight O atoms. The Ba–N bond length is 3.10 Å. There are one shorter (2.99 Å) and one longer (3.09 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are two inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a distorted bent 120 degrees geometry to one Ba and two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. H is bonded in a water-like geometry to two equivalent Ba atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom.