Materials Data on CaSmCuClO3 by Materials Project

Abstract

CaSmCuO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.49 Å. There are four shorter (3.01 Å) and one longer (3.19 Å) Ca–Cl bond lengths. Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.70 Å) Sm–O bond lengths. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.96 Å. The Cu–Cl bond length is 2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and two equivalent Cu2+ atoms to form distorted OCa2Sm2Cu2 octahedra that share corners with two equivalent OCa2Sm2Cu2 octahedra, corners with six equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, an edgeedge with one OSm4 tetrahedra, and faces with four equivalent OCa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve equivalent OCa2Sm2Cu2 octahedra, corners with four equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, and edges with four equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–69°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Cu2+ atom.