Materials Data on Nd4Se3O4 by Materials Project

Abstract

Nd4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.18 Å. There are three shorter (2.37 Å) and one longer (2.40 Å) Nd–O bond lengths. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.17 Å. There are two shorter (2.31 Å) and two longer (2.36 Å) Nd–O bond lengths. In the third Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to four equivalent Se and four O2- atoms. All Nd–Se bond lengths are 3.18 Å. There are two shorter (2.36 Å) and two longer (2.39 Å) Nd–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to four Nd2+ and two Se atoms. There are one shorter (2.53 Å) and one longer (3.04 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 2-coordinate geometry to two equivalent Nd2+ and two equivalent Se atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.