Materials Data on Ba2Yb2Al4Si3(N5O2)2 by Materials Project

Abstract

Ba2Yb2Al4Si3(N5O2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Yb3+ and eight N+2.60- atoms. The Ba–Yb bond length is 2.87 Å. There are a spread of Ba–N bond distances ranging from 2.63–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four N+2.60- and four O2- atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.94 Å. There are a spread of Ba–O bond distances ranging from 2.59–3.05 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to one Ba2+, one N+2.60-, and three O2- atoms. The Yb–N bond length is 2.30 Å. There are a spread of Yb–O bond distances ranging from 2.22–2.43 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five N+2.60- atoms. There are a spread of Yb–N bond distances ranging from 2.31–2.62 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.60- and one O2- atom to form AlN3O tetrahedra that share corners with two SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–2.05 Å. The Al–O bond length is 1.85 Å. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to two N+2.60- and one O2- atom. There is one shorter (1.87 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.86 Å. In the third Al3+ site, Al3+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of Al–N bond distances ranging from 1.84–1.94 Å. In the fourth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to three N+2.60- and one O2- atom. There are a spread of Al–N bond distances ranging from 1.91–2.00 Å. The Al–O bond length is 1.88 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N+2.60- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and a cornercorner with one SiN2O2 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. The Si–O bond length is 1.66 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three N+2.60- atoms. There are a spread of Si–N bond distances ranging from 1.72–1.91 Å. In the third Si4+ site, Si4+ is bonded to two N+2.60- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one AlN3O tetrahedra and a cornercorner with one SiN3O tetrahedra. There is one shorter (1.69 Å) and one longer (1.77 Å) Si–N bond length. There is one shorter (1.64 Å) and one longer (1.68 Å) Si–O bond length. There are ten inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to one Ba2+, one Yb3+, two Si4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the second N+2.60- site, N+2.60- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, and two Al3+ atoms. In the third N+2.60- site, N+2.60- is bonded in a 4-coordinate geometry to one Ba2+, two Yb3+, and two Al3+ atoms. In the fourth N+2.60- site, N+2.60- is bonded in a 5-coordinate geometry to one Ba2+, one Yb3+, two N+2.60-, and one O2- atom. The N–N bond length is 1.43 Å. The N–O bond length is 2.58 Å. In the fifth N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N+2.60- atom. In the sixth N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to two Ba2+ and two Al3+ atoms. In the seventh N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Ba2+, two Al3+, and one Si4+ atom. In the eighth N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to two Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the ninth N+2.60- site, N+2.60- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Si4+ atoms. In the tenth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to two Al3+ and one O2- atom. The N–O bond length is 1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, one Al3+, one Si4+, and one N+2.60- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, and one N+2.60- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one Si4+ atom.