DOI: 10.17188/1691241
title: Materials Data on HoMnCu4P3 by Materials Project

description: HoMnCu4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, corners with six equivalent MnP5 trigonal bipyramids, edges with ten CuP4 tetrahedra, edges with two equivalent MnP5 trigonal bipyramids, and faces with two equivalent HoP6 pentagonal pyramids. There are four shorter (2.86 Å) and two longer (2.93 Å) Ho–P bond lengths. Mn2+ is bonded to five P3- atoms to form distorted MnP5 trigonal bipyramids that share corners with six equivalent HoP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and edges with two equivalent MnP5 trigonal bipyramids. There are a spread of Mn–P bond distances ranging from 2.40–2.66 Å. There are four 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 HoP6 pentagonal pyramids, corners with thirteen CuP4 tetrahedra, a cornercorner with one MnP5 trigonal bipyramid, edges with three equivalent HoP6 pentagonal pyramids, edges with three CuP4 tetrahedra, and edges with two equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.37–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent HoP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, an edgeedge with one HoP6 pentagonal pyramid, edges with four CuP4 tetrahedra, and edges with three equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.34–2.41 Å. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with nine CuP4 tetrahedra, corners with five equivalent MnP5 trigonal bipyramids, edges with three equivalent HoP6 pentagonal pyramids, edges with four CuP4 tetrahedra, and an edgeedge with one MnP5 trigonal bipyramid. There are a spread of Cu–P bond distances ranging from 2.41–2.45 Å. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, edges with three equivalent HoP6 pentagonal pyramids, edges with three CuP4 tetrahedra, and edges with two equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.31–2.45 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+, one Mn2+, and six Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+, two equivalent Mn2+, and five Cu1+ atoms.