Materials Data on Cr3Pb5F19 by Materials Project

Abstract

Pb5Cr3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.98 Å. In the third Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. In the fourth Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Cr–F bond length. In the sixth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Cr–F bond length. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.56 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 2.41–3.09 Å. In the third 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 2.41–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.56 Å. In the fifth 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 2.40–3.09 Å. In the sixth 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 2.40–3.11 Å. In the seventh 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 2.41–3.07 Å. In the eighth 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 2.41–3.09 Å. In the ninth 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 2.41–3.10 Å. In the tenth 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 2.40–3.12 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and one Pb2+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the twenty-first F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the twenty-third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the thirtieth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-seventh F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Pb2+ atom.