Materials Data on CaNd2(CuO2)4 by Materials Project

CaNd2(CuO2)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.88 Å) Ca–O bond lengths. Nd3+ is bonded to six O2- atoms to form distorted edge-sharing NdO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, and two Cu2+ atoms.