Materials Data on U2Cu5Pb2(SeO5)6 by Materials Project

Abstract

U2Cu5Pb2(SeO5)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.18 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Cu–O bond distances ranging from 1.81–2.55 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.05 Å. There are three inequivalent Se+5.67+ sites. In the first Se+5.67+ site, Se+5.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se+5.67+ site, Se+5.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the third Se+5.67+ site, Se+5.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Pb2+, and one Se+5.67+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Pb2+, and one Se+5.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se+5.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se+5.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se+5.67+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one Pb2+, and one Se+5.67+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one Pb2+, and one Se+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+, one Pb2+, and one Se+5.67+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one Se+5.67+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Pb2+ atom.