Materials Data on Sr8Pr4Cu9(HgO8)3 by Materials Project

Abstract

Sr8Pr4Cu9(HgO8)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 2.63–2.92 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 2.63–2.92 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.52–2.54 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.52–2.54 Å. There are five inequivalent Cu+1.56+ sites. In the first Cu+1.56+ site, Cu+1.56+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. In the second Cu+1.56+ site, Cu+1.56+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.69 Å. In the third Cu+1.56+ site, Cu+1.56+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.46 Å. In the fourth Cu+1.56+ site, Cu+1.56+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.46 Å. In the fifth Cu+1.56+ site, Cu+1.56+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.03 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixth O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu+1.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.56+, and one Hg2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Cu+1.56+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.56+, and one Hg2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.56+, and one Hg2+ atom.