Materials Data on Ba2Tm2Al3Si5N11O3 by Materials Project

Abstract

Ba2Tm2Al3Si4N11O3Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one silicon molecule and one Ba2Tm2Al3Si4N11O3 framework. In the Ba2Tm2Al3Si4N11O3 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are three shorter (2.68 Å) and three longer (2.77 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three equivalent N3- and three equivalent O2- atoms. All Ba–N bond lengths are 2.50 Å. All Ba–O bond lengths are 2.54 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Tm–O bond lengths are 2.00 Å. In the second Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six N3- atoms. All Tm–N bond lengths are 2.23 Å. Al3+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (1.87 Å) and one longer (2.22 Å) Al–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a single-bond geometry to one N3- atom. The Si–N bond length is 1.66 Å. In the second Si4+ site, Si4+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Si–N bond lengths are 1.85 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Si4+, and one O2- atom. The N–O bond length is 1.46 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+, one Tm3+, and two equivalent N3- atoms. Both N–N bond lengths are 1.46 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+, one Tm3+, and two equivalent Al3+ atoms. In the fourth N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one N3- atom. The N–N bond length is 1.46 Å. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Si4+ and one N3- atom. O2- is bonded in a 3-coordinate geometry to one Ba2+, one Tm3+, and one N3- atom.