Materials Data on Na3GePCO7 by Materials Project

Abstract

Na3GeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 2.18–2.56 Å. C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one C2+ atom to form distorted ONa4C trigonal bipyramids that share corners with two equivalent ONa4C trigonal bipyramids and an edgeedge with one ONa2GeP tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Ge4+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ge4+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ge4+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Ge4+, and one P5+ atom to form distorted edge-sharing ONa2GeP tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ge4+, and one P5+ atom.