Materials Data on Na4Cr2P4O15 by Materials Project

Abstract

Na4Cr2P4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.27–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaO6 pentagonal pyramid, corners with three PO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. Cr3+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.80 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom.