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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on CuPb4(SO7)2 by Materials Project

CuPb4(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Cu–O bond length. There are two inequivalent Pb+3.50+ sites. In the first Pb+3.50+ site, Pb+3.50+ is bonded to five O2- atoms to form PbO5 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.14–2.30 Å. In the second Pb+3.50+ site, Pb+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.84 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PbO5 square pyramids. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Pb+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and two equivalent Pb+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb+3.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+3.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CuPbSO6 by Materials Project

CuPbSO6 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one CuPbSO6 ribbon oriented in the (0, 1, 0) direction. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.85 Å) Cu–O bond length. Pb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Pb–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPbSO6 by Materials Project

CuPbSO6 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuPbSO6 sheet oriented in the (1, 0, -1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent PbO5 trigonal bipyramids, and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.60 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.75 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent PbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom. The O–O bond length is 1.52 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom.

36 MATERIALS SCIENCE↗