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DOE OSTI2020

Materials Data on BaCaO2 by Materials Project

BaCaO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent BaO7 pentagonal bipyramids, corners with three equivalent CaO5 trigonal bipyramids, edges with four equivalent BaO7 pentagonal bipyramids, edges with seven equivalent CaO5 trigonal bipyramids, and faces with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–2.98 Å. Ca2+ is bonded to five O2- atoms to form CaO5 trigonal bipyramids that share corners with three equivalent BaO7 pentagonal bipyramids, corners with four equivalent CaO5 trigonal bipyramids, edges with seven equivalent BaO7 pentagonal bipyramids, and edges with two equivalent CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+ and three equivalent Ca2+ atoms to form distorted OBa3Ca3 octahedra that share corners with nine equivalent OBa4Ca2 octahedra, edges with nine OBa3Ca3 octahedra, and a faceface with one OBa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner, edge, and face-sharing OBa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaCaO2 by Materials Project

BaCaO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.66 Å) Ba–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.66 Å) Ca–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OBa4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OBa4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaCa3O4 by Materials Project

BaCa3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with twelve equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.55 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and edges with twelve OBa2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ca bond lengths are 2.55 Å. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗