Materials Data on Eu3InP3 by Materials Project

Abstract

Eu3InP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to five P3- atoms to form distorted EuP5 trigonal bipyramids that share corners with nine EuP6 octahedra, corners with two equivalent InP4 tetrahedra, edges with four EuP6 octahedra, edges with two equivalent InP4 tetrahedra, edges with two equivalent EuP5 trigonal bipyramids, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Eu–P bond distances ranging from 2.95–3.11 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with seven equivalent EuP6 octahedra, corners with three equivalent InP4 tetrahedra, corners with six equivalent EuP5 trigonal bipyramids, edges with four equivalent EuP6 octahedra, edges with two equivalent InP4 tetrahedra, an edgeedge with one EuP5 trigonal bipyramid, a faceface with one EuP6 octahedra, and a faceface with one EuP5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Eu–P bond distances ranging from 2.94–3.41 Å. In the third Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with seven equivalent EuP6 octahedra, corners with three equivalent InP4 tetrahedra, corners with three equivalent EuP5 trigonal bipyramids, edges with four equivalent EuP6 octahedra, edges with three equivalent InP4 tetrahedra, edges with three equivalent EuP5 trigonal bipyramids, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Eu–P bond distances ranging from 3.00–3.64 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with six EuP6 octahedra, corners with two equivalent InP4 tetrahedra, corners with two equivalent EuP5 trigonal bipyramids, edges with five EuP6 octahedra, and edges with two equivalent EuP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.61 Å) and one longer (2.65 Å) In–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Eu2+ and one In3+ atom. In the second P3- site, P3- is bonded to six Eu2+ and one In3+ atom to form distorted face-sharing PEu6In pentagonal bipyramids. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Eu2+ and two equivalent In3+ atoms.