Materials Data on BaYbAl3SiN4O3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1679194· OSTI ID:1679194

BaYbAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- and six equivalent O2- atoms to form BaN6O6 cuboctahedra that share corners with twelve equivalent BaN6O6 cuboctahedra, edges with three equivalent SiN4 tetrahedra, edges with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent YbN3O3 octahedra. All Ba–N bond lengths are 3.10 Å. There are three shorter (3.10 Å) and three longer (3.14 Å) Ba–O bond lengths. Yb3+ is bonded to three equivalent N3- and three equivalent O2- atoms to form YbN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra, corners with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent BaN6O6 cuboctahedra. All Yb–N bond lengths are 2.40 Å. All Yb–O bond lengths are 2.36 Å. Al3+ is bonded to two N3- and two equivalent O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with two equivalent SiN4 tetrahedra, corners with four equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.85 Å) and one longer (1.96 Å) Al–N bond length. Both Al–O bond lengths are 1.81 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with six equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.72 Å) and one longer (1.83 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb3+, and two equivalent Al3+ atoms.

• 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: 1679194
• Report Number(s): mp-1214205
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ba-N-O-Si-Yb
BaYbAl3SiN4O3
crystal structure