Materials Data on Nd2Ti3(ClO4)2 by Materials Project

Abstract

Nd2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.66 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.07 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.