Materials Data on Na2SnPCO7 by Materials Project

Abstract

Na2SnCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent SnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Na–O bond distances ranging from 2.26–2.46 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.19–2.34 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn3+, and one P5+ atom.