Materials Data on Pb2OF2 by Materials Project

Abstract

Pb2OF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.14 Å) and one longer (2.94 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.49–2.73 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.20 Å) and one longer (2.71 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.58–2.66 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.20 Å) and one longer (2.67 Å) Pb–O bond lengths. There are two shorter (2.58 Å) and two longer (2.69 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.14 Å) and one longer (2.95 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.49–2.73 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.26 Å) and one longer (2.89 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.54–2.58 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.26 Å) and one longer (2.90 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.54–2.58 Å. In the seventh Pb2+ site, Pb2+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing PbOF4 square pyramids. The Pb–O bond length is 2.19 Å. There are two shorter (2.52 Å) and two longer (2.58 Å) Pb–F bond lengths. In the eighth Pb2+ site, Pb2+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing PbOF4 square pyramids. The Pb–O bond length is 2.19 Å. There are two shorter (2.53 Å) and two longer (2.55 Å) Pb–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Pb2+ atoms. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with eight FPb4 tetrahedra and edges with four FPb4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with eight FPb4 tetrahedra, an edgeedge with one OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with eight FPb4 tetrahedra, an edgeedge with one OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with eight FPb4 tetrahedra, an edgeedge with one OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with two equivalent OPb4 tetrahedra, corners with eight FPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with two equivalent OPb4 tetrahedra, corners with eight FPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with two equivalent OPb4 tetrahedra, corners with eight FPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with two equivalent OPb4 tetrahedra, corners with eight FPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with eight FPb4 tetrahedra, an edgeedge with one OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra.