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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pb2ClOF by Materials Project

Pb2OClF crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to two equivalent O2-, three equivalent Cl1-, and two equivalent F1- atoms. Both Pb–O bond lengths are 2.34 Å. There are one shorter (3.17 Å) and two longer (3.48 Å) Pb–Cl bond lengths. Both Pb–F bond lengths are 2.56 Å. O2- is bonded to four equivalent Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with four equivalent FPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3Cl4O2F by Materials Project

Pb3O2Cl4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to one O, six Cl, and one F atom. The Pb–O bond length is 2.54 Å. There are a spread of Pb–Cl bond distances ranging from 2.81–3.11 Å. The Pb–F bond length is 2.70 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to three O, three Cl, and one F atom. There are a spread of Pb–O bond distances ranging from 2.30–2.68 Å. There are a spread of Pb–Cl bond distances ranging from 3.10–3.22 Å. The Pb–F bond length is 2.58 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to one O, three Cl, and two equivalent F atoms. The Pb–O bond length is 2.39 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.16 Å. There are one shorter (2.52 Å) and one longer (2.55 Å) Pb–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Pb and one Cl atom. The O–Cl bond length is 2.46 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Pb atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four Pb atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to four Pb and one O atom. In the third Cl site, Cl is bonded in a distorted water-like geometry to two Pb atoms. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two equivalent Pb atoms. F is bonded to four Pb atoms to form edge-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗