Materials Data on La2Mn3Cu9P7 by Materials Project

Abstract

La2Mn3Cu9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six equivalent P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with twelve CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. All La–P bond lengths are 3.02 Å. In the second La3+ site, La3+ is bonded to six equivalent P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. All La–P bond lengths are 2.99 Å. Mn2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.74 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.38–2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form distorted CuP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.29–2.47 Å. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.39–2.48 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+, one Mn2+, and six Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Cu1+ atoms.