DOI: 10.17188/1283309
title: Materials Data on Sr4NdNb2Al3O15 by Materials Project

description: Sr4NdNb2Al3O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four AlO6 octahedra. There are six shorter (2.76 Å) and six longer (2.78 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four AlO6 octahedra. There are six shorter (2.76 Å) and six longer (2.77 Å) Sr–O bond lengths. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent NdO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.55–2.83 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.00 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six AlO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent AlO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.92 Å. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.91 Å. In the fourth Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Al–O bond lengths are 1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, one Nb5+, and one Al3+ atom.