Materials Data on Sr2YCoCu2O7 by Materials Project

Abstract

Sr2YCoCu2O7 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 2.39–3.02 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 2.39–3.02 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.45 Å. Co3+ 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 are a spread of Co–O bond distances ranging from 1.83–1.97 Å. 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 1.93–2.40 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 1.94–2.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and two equivalent Co3+ atoms to form edge-sharing OSr2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Co3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Co3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms.