Materials Data on K5NaCe2(SO4)6 by Materials Project

Abstract

K5NaCe2(SO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.07 Å) K–O bond lengths. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SO4 tetrahedra. There are four shorter (2.38 Å) and two longer (2.48 Å) Na–O bond lengths. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.51–2.75 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ce3+, and one S6+ atom.