Materials Data on Na2Cu4P2ClO9 by Materials Project

Abstract

Na2Cu4P2O9Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.88 Å. There are three inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four O2- and one Cl1- atom to form distorted CuClO4 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuClO4 trigonal bipyramid. There are two shorter (1.94 Å) and two longer (2.10 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.61 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent CuClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are two shorter (1.87 Å) and four longer (2.25 Å) Cu–O bond lengths. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one Cl1- atom. Both Cu–O bond lengths are 1.96 Å. The Cu–Cl bond length is 2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent CuClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+1.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+1.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu+1.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Cu+1.75+, and one P5+ atom to form distorted corner-sharing ONa2CuP tetrahedra. In the fifth O2- site, O2- is bonded to four Cu+1.75+ atoms to form corner-sharing OCu4 tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three Cu+1.75+ atoms.