Materials Data on Na15Y2C9SClO30F by Materials Project

Abstract

Na15Y2C9SO30ClF crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are three shorter (2.37 Å) and three longer (2.46 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are three shorter (2.31 Å) and three longer (2.47 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 pentagonal pyramids. There are three shorter (2.45 Å) and three longer (2.47 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.79 Å. The Na–F bond length is 2.09 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.22–2.57 Å. The Na–Cl bond length is 3.09 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share edges with two NaO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.44–2.58 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.40–3.00 Å. The Na–Cl bond length is 2.71 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.50 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.46–2.48 Å. There are three inequivalent C+3.89+ sites. In the first C+3.89+ site, C+3.89+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C+3.89+ site, C+3.89+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the third C+3.89+ site, C+3.89+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. S6+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two Y3+, and one C+3.89+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C+3.89+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C+3.89+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C+3.89+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one C+3.89+ atom to form distorted corner-sharing ONa3C trigonal pyramids. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C+3.89+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C+3.89+ atom. In the ninth O2- site, O2- is bonded to three Na1+, one Y3+, and one C+3.89+ atom to form distorted edge-sharing ONa3YC trigonal bipyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Y3+, and one C+3.89+ atom. Cl1- is bonded in a 6-coordinate geometry to six Na1+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Na1+ atoms.