Materials Data on Na3Be3Pb2F13 by Materials Project

Abstract

Na3Be3Pb2F13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.93 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.53–1.59 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) Be–F bond length. In the third Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.54–1.59 Å. There are two inequivalent Pb2+ sites. In the first 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 2.43–2.91 Å. In the second 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 2.42–2.72 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Be2+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Be2+, and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Be2+, and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Be2+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Na1+ and one Be2+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Be2+, and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Pb2+ atoms.