DOE OSTI2020
Ba4Nd(IrO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.41 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.41 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. There are five inequivalent Ir+4.33+ sites. In the first Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ir–O bond distances ranging from 1.97–2.08 Å. In the second Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. In the third Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. In the fourth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. In the fifth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Ir+4.33+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Nd3+, and one Ir+4.33+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Nd3+, and one Ir+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom.