Materials Data on Na3LiY3P3CO15F2 by Materials Project

Abstract

Na3LiY3CP3O15F2 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.89 Å. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.54 Å) Li–O bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. All Y–O bond lengths are 2.32 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–F bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. All Y–O bond lengths are 2.32 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Li1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Li1+, two equivalent Y3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Li1+, two Y3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms.