Materials Data on La(Cu2P)2 by Materials Project

Abstract

La(Cu2P)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to six P3- atoms to form LaP6 octahedra that share corners with eight equivalent LaP6 pentagonal pyramids, corners with six equivalent CuP4 tetrahedra, edges with two equivalent LaP6 octahedra, edges with two equivalent LaP6 pentagonal pyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.97 Å) and four longer (2.98 Å) La–P bond lengths. In the second La2+ site, La2+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four equivalent LaP6 octahedra, corners with four CuP4 tetrahedra, an edgeedge with one LaP6 octahedra, edges with six CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of La–P bond distances ranging from 2.95–3.07 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a water-like geometry to two P3- atoms. Both Cu–P bond lengths are 2.41 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.40 Å) and one longer (2.47 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.47 Å. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with three CuP4 tetrahedra, edges with two equivalent LaP6 octahedra, edges with three equivalent LaP6 pentagonal pyramids, and edges with two equivalent CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.44–2.50 Å. In the fifth Cu1+ site, Cu1+ is bonded to four P3- atoms to form distorted CuP4 tetrahedra that share corners with three equivalent LaP6 octahedra, corners with two equivalent LaP6 pentagonal pyramids, corners with three CuP4 tetrahedra, edges with three equivalent LaP6 pentagonal pyramids, and edges with two equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Cu–P bond distances ranging from 2.33–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Cu–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three La2+ and six Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La2+ and seven Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four La2+ and five Cu1+ atoms.