Materials Data on SrNdAl3O7 by Materials Project

Abstract

SrNdAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.96 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.91 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Nd3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OSrNd2Al tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing ONd2Al2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two Al3+ atoms.