Materials Data on NaCdPO4 by Materials Project

NaCdPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent CdO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent CdO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. Cd2+ is bonded to six O2- atoms to form CdO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent CdO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–78°. There are a spread of Cd–O bond distances ranging from 2.26–2.45 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CdO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Cd2+, and one P5+ atom to form distorted corner-sharing ONaCd2P trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cd2+, and one P5+ atom.