Materials Data on Pb5F8 by Materials Project

Abstract

Pb5F8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.60 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Pb–F bond lengths. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.43–2.56 Å. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.59 Å. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.33–2.72 Å. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.65 Å. In the seventh Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.63 Å. In the eighth Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.72 Å. In the ninth Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.77 Å. In the tenth Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.70 Å. There are sixteen inequivalent F sites. In the first F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F site, F is bonded in a trigonal non-coplanar geometry to three Pb atoms. In the seventh F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the eighth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the tenth F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the eleventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Pb atoms. In the twelfth F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the thirteenth F site, F is bonded in a distorted water-like geometry to two Pb atoms. In the fourteenth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifteenth F site, F is bonded in a bent 120 degrees geometry to two Pb atoms. In the sixteenth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.