Materials Data on Pr2AlNO3 by Materials Project
Pr2AlNO3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Pr–N bond lengths are 2.67 Å. There are one shorter (2.42 Å) and four longer (2.67 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Pr–N bond length is 2.39 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Pr–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 9°. The Al–N bond length is 2.03 Å. There are four shorter (1.88 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Pr3+ and one Al3+ atom to form distorted NPr5Al octahedra that share a cornercorner with one OPr5Al octahedra, corners with four equivalent NPr5Al octahedra, edges with four equivalent NPr5Al octahedra, and edges with four equivalent OPr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Pr3+ and one Al3+ atom to form distorted OPr5Al octahedra that share a cornercorner with one NPr5Al octahedra, corners with four equivalent OPr5Al octahedra, edges with four equivalent NPr5Al octahedra, and edges with four equivalent OPr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°.