Materials Data on NaCeP2H2CO7 by Materials Project
NaCeCP2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five PCO3 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.44–2.65 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.13–2.84 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ce3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Ce3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one P5+ atom.