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DOE OSTI2020

Materials Data on Ba2ZnO3 by Materials Project

Ba2ZnO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.36 Å. In the second Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent BaO7 pentagonal bipyramids, a cornercorner with one ZnO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent ZnO4 tetrahedra, and edges with four equivalent BaO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnO2 by Materials Project

BaZnO2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.33 Å. Zn2+ is bonded to four equivalent O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.06 Å) Zn–O bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZnO6 by Materials Project

Ba2ZnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.99 Å. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnO3 by Materials Project

BaZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Ba–O bond lengths are 2.91 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.06 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗