Materials Data on Ba2Nd2Al3(B4O9)3 by Materials Project

Abstract

Ba2Nd2Al3(B4O9)3 crystallizes in the hexagonal P-62m space group. The structure is two-dimensional and consists of one Ba2Nd2Al3(B4O9)3 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (3.11 Å) Ba–O bond lengths. Nd+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.74 Å) Nd–O bond lengths. Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.88 Å) Al–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.35 Å) and three longer (1.57 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.73 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nd+2.50+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd+2.50+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Al3+ and one B3+ atom.