Materials Data on Sr2CoCu2O7 by Materials Project
Sr2CoCu2O7 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Sr2CoCu2O7 sheets oriented in the (1, 0, 0) direction. 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 2.55–2.77 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 2.55–2.77 Å. Co4+ is bonded to four O2- atoms to form distorted corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.75–1.89 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu3+ atoms to form distorted edge-sharing OSr2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Co4+ atom.