Materials Data on Y(ZnP)3 by Materials Project

Abstract

Y(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent P3- atoms to form YP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent YP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Y–P bond lengths are 2.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.31 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent YP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent YP6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.42 Å) and three longer (2.47 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Y3+ and three equivalent Zn2+ atoms to form PY3Zn3 octahedra that share corners with three equivalent PY3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PY3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PY3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.