Materials Data on Na2SmPCO7 by Materials Project

Abstract

Na2SmCPO7 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 2.26–2.72 Å. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with two equivalent SmO7 hexagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.33–2.70 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SmO7 hexagonal pyramids and an edgeedge with one SmO7 hexagonal pyramid. 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 Sm3+, and one C4+ atom to form distorted corner-sharing ONa2SmC trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sm3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Sm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Sm3+, and one P5+ atom to form distorted corner-sharing ONa2SmP tetrahedra.