Materials Data on Ca2Dy3Sb3O14 by Materials Project

Abstract

Ca2Dy3Sb3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.54–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Ca–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.65 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with five SbO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Dy–O bond distances ranging from 2.24–2.34 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent DyO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Sb–O bond distances ranging from 1.98–2.01 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two equivalent SbO6 octahedra, and edges with two equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are two shorter (1.99 Å) and four longer (2.02 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two Ca2+, one Dy3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCa2DySb tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Dy3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to two Ca2+, one Dy3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCa2DySb tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Dy3+, and one Sb5+ atom.