Materials Data on Nd3TiCl5O4 by Materials Project

Abstract

Nd3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.25 Å. There are a spread of Nd–Cl bond distances ranging from 2.94–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.26 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.25 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.28 Å. There are a spread of Nd–Cl bond distances ranging from 2.98–3.40 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.02 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.18 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+ and one Ti4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.32 Å. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to five Nd3+, two O2-, and six Cl1- atoms. There are two shorter (3.44 Å) and two longer (3.47 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms.