Materials Data on Nd2SeOF2 by Materials Project

Abstract

Nd2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.13 Å) and two longer (3.17 Å) Nd–Se bond lengths. There are one shorter (2.36 Å) and two longer (2.37 Å) Nd–O bond lengths. The Nd–F bond length is 2.50 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Nd–Se bond lengths are 3.16 Å. The Nd–O bond length is 2.36 Å. There are a spread of Nd–F bond distances ranging from 2.46–2.53 Å. Se2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. O2- is bonded to four Nd3+ atoms to form distorted ONd4 tetrahedra that share corners with two equivalent ONd4 tetrahedra, corners with two equivalent FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second F1- site, F1- is bonded to four Nd3+ atoms to form distorted FNd4 tetrahedra that share corners with two equivalent ONd4 tetrahedra, corners with six equivalent FNd4 tetrahedra, and edges with two equivalent ONd4 tetrahedra.