Materials Data on Nd2Pb5F16 by Materials Project

Abstract

Nd2Pb5F16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.76 Å. There are five 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 2.44–2.71 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 2.53–2.75 Å. In the third 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 2.43–3.00 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–2.68 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.83 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form distorted FNdPb3 tetrahedra that share corners with nine FNdPb3 tetrahedra and edges with three equivalent FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. 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 3-coordinate geometry to three Nd3+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fifteenth F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with thirteen FPb4 tetrahedra and edges with six FNdPb3 tetrahedra. In the sixteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing FNdPb3 tetrahedra.