DOI: 10.17188/1269910
title: Materials Data on Nd4Ti9O24 by Materials Project

description: Nd4Ti9O24 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.77 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with fourteen TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Nd–O bond distances ranging from 2.33–2.58 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent NdO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NdO6 octahedra, corners with two TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–64°. There are a spread of Ti–O bond distances ranging from 1.89–2.29 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent NdO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NdO6 octahedra, corners with two TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms.