Materials Data on Ca2La2Cu3O8 by Materials Project

Abstract

La2Ca2Cu3O8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.90 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.66 Å) La–O bond lengths. There are two 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 (1.99 Å) and one longer (2.02 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OCa5Cu octahedra. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.