Materials Data on Sr4CaYCo2(Cu2O7)2 by Materials Project

Abstract

Sr4CaYCo2(Cu2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.99 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.51 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.46 Å. Co+3.50+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with two CuO5 square pyramids and an edgeedge with one CoO4 trigonal pyramid. There is two shorter (1.82 Å) and two longer (1.96 Å) Co–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one CoO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one CoO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with four OSr2CaYCu2 octahedra, corners with two equivalent OSr2Co2 trigonal pyramids, and edges with three equivalent OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to two Sr2+ and two equivalent Co+3.50+ atoms to form distorted OSr2Co2 trigonal pyramids that share corners with four OSr2CaYCu2 octahedra and an edgeedge with one OSr2Co2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–49°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Co+3.50+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Co+3.50+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with four OSr2CaYCu2 octahedra, corners with two equivalent OSr2Co2 trigonal pyramids, and edges with three equivalent OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.