Materials Data on Na2HoPCO7 by Materials Project

Abstract

Na2HoCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.69 Å. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.35 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Ho3+, and one C4+ atom to form distorted ONa2HoC trigonal pyramids that share corners with three equivalent ONa2HoP tetrahedra and edges with two equivalent ONa2HoC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ho3+, and one C4+ atom to form distorted ONa2HoC trigonal pyramids that share corners with three equivalent ONa2HoP tetrahedra and edges with two equivalent ONa2HoC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ho3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Ho3+, and one P5+ atom to form distorted corner-sharing ONa2HoP tetrahedra.