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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 Nd2Cu2O5 by Materials Project

Nd2Cu2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.76 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.38 Å. There are three 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 four equivalent ONd3Cu2 square pyramids, edges with two equivalent ONd4Cu2 octahedra, and faces with four equivalent ONd3Cu2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Nd3+ and two equivalent Cu2+ atoms to form distorted ONd3Cu2 square pyramids that share corners with two equivalent ONd4Cu2 octahedra, corners with six equivalent ONd3Cu2 square pyramids, an edgeedge with one ONd3Cu2 square pyramid, and faces with two equivalent ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 51°.

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↗
DOE OSTI2020

Materials Data on Nd(CuO2)2 by Materials Project

Nd(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Nd–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Nd3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONd2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCuO2 by Materials Project

CuNdO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing NdO6 octahedra. All Nd–O bond lengths are 2.41 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Nd3+ and one Cu1+ atom to form a mixture of corner and edge-sharing ONd3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Cu5O13 by Materials Project

Nd5Cu5O13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.82 Å. In the third Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.73–2.78 Å. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–O bond distances ranging from 1.90–2.25 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cu–O bond distances ranging from 1.91–2.24 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded to four Nd3+ and two equivalent Cu+2.20+ atoms to form distorted corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Cu2O7 by Materials Project

Nd4Cu2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first 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 2.34–2.81 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 2.32–2.68 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.44 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and two Cu1+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, and edges with two ONd4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, an edgeedge with one ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–85°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Cu1+ atoms. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, an edgeedge with one ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Cu2O5 by Materials Project

Nd2Cu2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.96 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.85–2.42 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. In the third Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and two equivalent Cu2+ atoms to form distorted ONd4Cu2 octahedra that share corners with six ONd4Cu2 octahedra, corners with two equivalent ONd2Cu3 trigonal bipyramids, an edgeedge with one ONd4Cu2 octahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Nd3+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Nd3+ and four Cu2+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form distorted ONd4Cu2 octahedra that share corners with eight equivalent ONd5Cu octahedra, edges with two equivalent ONd4Cu2 octahedra, and faces with six ONd4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Nd3+ and three Cu2+ atoms to form distorted ONd2Cu3 trigonal bipyramids that share corners with two equivalent ONd4Cu2 octahedra, corners with two equivalent ONd2Cu3 trigonal bipyramids, and an edgeedge with one ONd2Cu3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–54°. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded to five Nd3+ and one Cu2+ atom to form distorted ONd5Cu octahedra that share corners with eight ONd4Cu2 octahedra, edges with four equivalent ONd5Cu octahedra, and faces with three ONd4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 44–51°.

36 MATERIALS SCIENCE↗