Materials Data on Na3MgPCO7 by Materials Project
Na3MgCPO7 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 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.76 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mg2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom.