Materials Data on Na3Th6ZnF29 by Materials Project

Abstract

Na3Th6ZnF29 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.94 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. In the third Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.41 Å. There are six inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.29–2.44 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.31–2.48 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.47 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.28–2.54 Å. In the fifth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.29–2.48 Å. In the sixth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.28–2.52 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four F1- atoms. All Zn–F bond lengths are 1.93 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six F1- atoms. All Zn–F bond lengths are 2.04 Å. There are twenty-nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Th4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Th4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Zn2+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Zn2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Na1+, one Th4+, and one Zn2+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Th4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Th4+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Zn2+ atom. In the twenty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Th4+, and one Zn2+ atom.