Materials Data on BaZnO5 by Materials Project

BaZnO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.35 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.42 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.37 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.80–1.87 Å. In the second Zn site, Zn is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.81–1.90 Å. In the third Zn site, Zn is bonded in a distorted linear geometry to three O atoms. There are two shorter (1.78 Å) and one longer (2.63 Å) Zn–O bond lengths. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and two O atoms. Both O–O bond lengths are 1.35 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ba and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zn, and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one Zn atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Zn atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Zn atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one Zn atom.