Materials Data on Na3CuPCO7 by Materials Project
Na3CuCPO7 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 to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.25–2.82 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 2.33–2.84 Å. Cu2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.65 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one 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 NaO7 pentagonal bipyramids and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu2+, 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 5-coordinate geometry to three Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom.