Materials Data on NdOsO4 by Materials Project
NdOsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two 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 2.41–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.51 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.92–2.05 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.90–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Os5+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of edge and corner-sharing ONd3Os tetrahedra. In the third O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os tetrahedra. In the fourth O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two Os5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms.