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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuPb2(ClO2)2 by Materials Project

CuPb2(O2Cl)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CuPb2(O2Cl)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.84 Å. The Cu–Cl bond length is 2.67 Å. Pb4+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Pb–O bond lengths are 2.27 Å. Both Pb–Cl bond lengths are 3.14 Å. O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Pb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2(OF)2 by Materials Project

CuPb2(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. Pb2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Pb–O bond lengths are 2.70 Å. All Pb–F bond lengths are 2.57 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2(ClO)2 by Materials Project

CuPb2(OCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.01 Å. Both Cu–Cl bond lengths are 2.94 Å. Pb2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Pb–O bond lengths are 2.66 Å. There are four shorter (3.08 Å) and one longer (3.46 Å) Pb–Cl bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms. Cl1- is bonded in a 6-coordinate geometry to one Cu2+ and five equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2(SCl)2 by Materials Project

CuPb2(SCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form corner-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.73 Å. All Cu–Cl bond lengths are 2.25 Å. Pb2+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent Cl1- atoms. There are one shorter (2.72 Å) and four longer (3.18 Å) Pb–S bond lengths. All Pb–Cl bond lengths are 3.47 Å. S2- is bonded to one Cu2+ and five equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing SCuPb5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Cl1- is bonded in a linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2(OF)2 by Materials Project

CuF2(PbO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuF2 sheets oriented in the (0, 0, 1) direction and two PbO sheets oriented in the (0, 0, 1) direction. In each CuF2 sheet, Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 2.02 Å. F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each PbO sheet, Pb2+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗