Materials Data on Cu3Sn(PO4)4 by Materials Project

Abstract

Cu3Sn(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.89 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.88 Å) and three longer (1.89 Å) Cu–O bond length. Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.22 Å. There are four 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 SnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+2.67+, one Sn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom.