Materials Data on BaYZn3GaO7 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750398· OSTI ID:1750398

BaYZn3GaO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with three equivalent GaO4 tetrahedra, edges with nine equivalent ZnO4 tetrahedra, and faces with four equivalent YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.42 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with nine equivalent ZnO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. There are three shorter (2.24 Å) and three longer (2.33 Å) Y–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with two equivalent GaO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.87 Å) and one longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to three equivalent Zn2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, one Zn2+, and one Ga3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1750398
• Report Number(s): mp-1192369
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ga-O-Y-Zn
BaYZn3GaO7
crystal structure