Materials Data on Eu2Zn2P3 by Materials Project

Abstract

Eu2Zn2P3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with six equivalent EuP7 pentagonal bipyramids, corners with seven ZnP4 tetrahedra, edges with four equivalent EuP6 octahedra, an edgeedge with one EuP7 pentagonal bipyramid, edges with five ZnP4 tetrahedra, and a faceface with one EuP7 pentagonal bipyramid. There are a spread of Eu–P bond distances ranging from 2.93–3.01 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven P3- atoms to form EuP7 pentagonal bipyramids that share corners with six equivalent EuP6 octahedra, corners with seven ZnP4 tetrahedra, an edgeedge with one EuP6 octahedra, edges with four equivalent EuP7 pentagonal bipyramids, edges with three ZnP4 tetrahedra, a faceface with one EuP6 octahedra, and faces with three equivalent EuP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Eu–P bond distances ranging from 3.04–3.16 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent EuP6 octahedra, corners with three equivalent EuP7 pentagonal bipyramids, corners with four ZnP4 tetrahedra, edges with three equivalent EuP6 octahedra, edges with two equivalent EuP7 pentagonal bipyramids, and edges with two equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of Zn–P bond distances ranging from 2.45–2.58 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent EuP6 octahedra, corners with four equivalent EuP7 pentagonal bipyramids, corners with four ZnP4 tetrahedra, edges with two equivalent EuP6 octahedra, an edgeedge with one EuP7 pentagonal bipyramid, and edges with three ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Zn–P bond distances ranging from 2.42–2.60 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Eu+2.50+, one Zn2+, and one P3- atom. The P–P bond length is 2.28 Å. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four Eu+2.50+ and three Zn2+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Eu+2.50+ and four Zn2+ atoms.