Materials Data on Sr2YCoCu2O7 by Materials Project

Abstract

Sr2YCoCu2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.44–3.11 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 2.43–3.07 Å. In the third 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 2.43–3.08 Å. In the fourth 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 2.44–3.11 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 2.35–2.50 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 2.37–2.48 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two equivalent CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two equivalent CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. There are four 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 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.40 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 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.31 Å. In the third 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 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.33 Å. In the fourth 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 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. There are fourteen 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 in a 1-coordinate geometry to four Sr2+, one Co3+, and one Cu2+ atom. 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 to two Sr2+ and two Co3+ atoms to form distorted corner-sharing OSr2Co2 tetrahedra. 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. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Co3+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Co3+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded to two Sr2+ and two Co3+ atoms to form distorted corner-sharing OSr2Co2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu2+ atoms.