Materials Data on Sr2YVCu2O7 by Materials Project

Abstract

Sr2YVCu2O7 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 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.28 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.10 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 2.46–2.55 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 2.47–2.55 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.91 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two equivalent VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.97 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.75 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.00 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.76 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two V5+ atoms. In the third O2- site, O2- is bonded to two Sr2+, two Y3+, and two Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the fourth O2- site, O2- is bonded to two Sr2+, two Y3+, and two Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the fifth O2- site, O2- is bonded to two Sr2+, two Y3+, and two Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the sixth O2- site, O2- is bonded to two Sr2+, two Y3+, and two Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the seventh O2- site, O2- is bonded to two Sr2+, two Y3+, and two Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the eighth O2- site, O2- is bonded to two Sr2+, two Y3+, and two Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the ninth O2- site, O2- is bonded to two Sr2+, two Y3+, and two Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the tenth O2- site, O2- is bonded to two Sr2+, two Y3+, and two Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one V5+, and one Cu1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one V5+, and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom.