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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2CuO4 by Materials Project

Nd2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.72 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.93 Å) and two longer (2.43 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ONd4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2CuO4 by Materials Project

Nd2CuO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.74 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve equivalent ONd4Cu2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2CuO4 by Materials Project

Nd2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.72 Å) Nd–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve equivalent ONd4Cu2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°.

36 MATERIALS SCIENCE↗