Materials Data on BaYbAl2SiN5O2 by Materials Project

Abstract

BaYbAl2SiN5O2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to six N+2.20- and two O2- atoms. There are a spread of Ba–N bond distances ranging from 2.57–3.02 Å. There are one shorter (2.71 Å) and one longer (2.86 Å) Ba–O bond lengths. Yb3+ is bonded in a 5-coordinate geometry to three N+2.20- and two O2- atoms. There are a spread of Yb–N bond distances ranging from 2.38–2.66 Å. There are one shorter (2.34 Å) and one longer (2.47 Å) Yb–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.20- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with two equivalent SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–2.04 Å. The Al–O bond length is 1.89 Å. In the second Al3+ site, Al3+ is bonded to three N+2.20- and one O2- atom to form distorted AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with three equivalent SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–2.20 Å. The Al–O bond length is 1.86 Å. Si4+ is bonded to three N+2.20- and one O2- atom to form distorted SiN3O tetrahedra that share corners with five AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–2.06 Å. The Si–O bond length is 1.72 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded to two Al3+, one Si4+, and one N+2.20- atom to form distorted corner-sharing NAl2SiN trigonal pyramids. The N–N bond length is 1.41 Å. In the second N+2.20- site, N+2.20- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the third N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the fourth N+2.20- site, N+2.20- is bonded to one Ba2+, two equivalent Yb3+, and two Al3+ atoms to form distorted NBaYb2Al2 trigonal bipyramids that share corners with two equivalent NBaYb2Al2 trigonal bipyramids and corners with two equivalent NAl2SiN trigonal pyramids. In the fifth N+2.20- site, N+2.20- is bonded in a 1-coordinate geometry to one Ba2+, one N+2.20-, and one O2- atom. The N–O bond length is 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one N+2.20- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one Si4+ atom.