DOI: 10.17188/1718812
title: Materials Data on Sr2CePrCu3(PbO5)2 by Materials Project

description: Sr2PrCeCu3(PbO5)2 crystallizes in the triclinic P1 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 2.66–2.80 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 2.61–2.84 Å. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.57 Å. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.55 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. In the third Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.17–3.06 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.20–3.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with six OSr2Pr2Cu2 octahedra, corners with six OCe2Pr2 tetrahedra, edges with two equivalent OSr2Pr2Cu2 octahedra, an edgeedge with one OCe2Pr2 tetrahedra, and faces with six OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 12–52°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with six OSr2Pr2Cu2 octahedra, corners with six OCe2Pr2 tetrahedra, edges with two equivalent OSr2Pr2Cu2 octahedra, an edgeedge with one OCe2Pr2 tetrahedra, and faces with six OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. In the fifth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ce3+ atoms to form OCe2Pr2 tetrahedra that share corners with six OSr2Pr2Cu2 octahedra, corners with four equivalent OCe2Pr2 tetrahedra, an edgeedge with one OSr2Pr2Cu2 octahedra, and edges with four equivalent OCe2Pr2 tetrahedra. The corner-sharing octahedra tilt angles range from 4–68°. In the sixth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ce3+ atoms to form OCe2Pr2 tetrahedra that share corners with six OSr2Pr2Cu2 octahedra, corners with four equivalent OCe2Pr2 tetrahedra, an edgeedge with one OSr2Pr2Cu2 octahedra, and edges with four equivalent OCe2Pr2 tetrahedra. The corner-sharing octahedra tilt angles range from 4–68°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with twelve OSr2Pr2Cu2 octahedra, edges with four equivalent OSr4CuPb octahedra, and faces with four OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. In the eighth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Pb2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu2+, and four equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu2+, and four equivalent Pb2+ atoms.