Materials Data on La5Dy3(CuO4)4 by Materials Project

Abstract

Dy3La5(CuO4)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.65 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.65 Å) Dy–O bond lengths. In the third Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.63 Å) Dy–O bond lengths. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.72 Å) La–O bond lengths. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.38 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.37 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.39 Å) Cu–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent La3+ atoms to form OLa2Dy2 tetrahedra that share corners with twelve OLa4Cu2 octahedra, corners with four equivalent OLa2Dy2 tetrahedra, edges with two OLa4Cu2 octahedra, and edges with four equivalent OLa2Dy2 tetrahedra. The corner-sharing octahedra tilt angles range from 10–70°. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with twelve OLa2Dy2Cu2 octahedra, corners with four equivalent ODy4 tetrahedra, edges with two OLa2Dy2Cu2 octahedra, and edges with four equivalent ODy4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–69°. In the seventh O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with six equivalent OLa2Dy2 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, an edgeedge with one OLa2Dy2 tetrahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to two equivalent Dy3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Dy2Cu2 octahedra that share corners with two equivalent OLa2Dy2Cu2 octahedra, corners with six equivalent ODy4 tetrahedra, edges with two equivalent OLa2Dy2Cu2 octahedra, an edgeedge with one ODy4 tetrahedra, and faces with four equivalent OLa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to two equivalent Dy3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Dy2Cu2 octahedra that share corners with two equivalent OLa2Dy2Cu2 octahedra, corners with six equivalent ODy4 tetrahedra, edges with two equivalent OLa2Dy2Cu2 octahedra, an edgeedge with one ODy4 tetrahedra, and faces with four equivalent OLa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to two equivalent Dy3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Dy2Cu2 octahedra that share corners with two equivalent OLa2Dy2Cu2 octahedra, corners with six equivalent OLa2Dy2 tetrahedra, edges with two equivalent OLa2Dy2Cu2 octahedra, an edgeedge with one OLa2Dy2 tetrahedra, and faces with four equivalent OLa2Dy2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.