DOI: 10.17188/1283099
title: Materials Data on NdPb6F15 by Materials Project

description: NdPb6F15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.87 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–2.81 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.90 Å. In the third Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.60 Å. In the fourth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.64 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.90 Å. In the sixth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.64 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Nd3+ and three equivalent Pb2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fourteenth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with thirteen FPb4 tetrahedra and edges with six FNdPb3 tetrahedra. In the fifteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing FNdPb3 tetrahedra.