Materials Data on Nd5Fe5As5O4F by Materials Project

Abstract

Nd5Fe5As5O4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 4-coordinate geometry to four As3-, three O2-, and one F1- atom. There are a spread of Nd–As bond distances ranging from 3.25–3.38 Å. There are one shorter (2.34 Å) and two longer (2.36 Å) Nd–O bond lengths. The Nd–F bond length is 2.49 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.33–3.36 Å. All Nd–O bond lengths are 2.38 Å. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 4-coordinate geometry to four As3-, three O2-, and one F1- atom. There are a spread of Nd–As bond distances ranging from 3.25–3.34 Å. There are one shorter (2.34 Å) and two longer (2.36 Å) Nd–O bond lengths. The Nd–F bond length is 2.49 Å. In the fourth Nd+2.80+ site, Nd+2.80+ is bonded in a 4-coordinate geometry to four As3-, three O2-, and one F1- atom. There are a spread of Nd–As bond distances ranging from 3.23–3.36 Å. There are one shorter (2.34 Å) and two longer (2.37 Å) Nd–O bond lengths. The Nd–F bond length is 2.48 Å. In the fifth Nd+2.80+ site, Nd+2.80+ is bonded in a 4-coordinate geometry to four As3-, three O2-, and one F1- atom. There are a spread of Nd–As bond distances ranging from 3.22–3.38 Å. There are one shorter (2.34 Å) and two longer (2.36 Å) Nd–O bond lengths. The Nd–F bond length is 2.47 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.63–2.66 Å. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Fe–As bond lengths. In the third Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.62–2.65 Å. In the fourth Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.61–2.64 Å. In the fifth Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.62–2.64 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four Fe2+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four Fe2+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four Fe2+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four Fe2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd+2.80+ atoms to form distorted ONd4 tetrahedra that share a cornercorner with one FNd4 tetrahedra, corners with three ONd4 tetrahedra, an edgeedge with one FNd4 tetrahedra, and edges with three ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd+2.80+ atoms to form distorted ONd4 tetrahedra that share a cornercorner with one FNd4 tetrahedra, corners with three ONd4 tetrahedra, an edgeedge with one FNd4 tetrahedra, and edges with three ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd+2.80+ atoms to form distorted ONd4 tetrahedra that share a cornercorner with one FNd4 tetrahedra, corners with three ONd4 tetrahedra, an edgeedge with one FNd4 tetrahedra, and edges with three ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd+2.80+ atoms to form distorted ONd4 tetrahedra that share a cornercorner with one FNd4 tetrahedra, corners with three ONd4 tetrahedra, an edgeedge with one FNd4 tetrahedra, and edges with three ONd4 tetrahedra. F1- is bonded to four Nd+2.80+ atoms to form distorted FNd4 tetrahedra that share corners with four ONd4 tetrahedra and edges with four ONd4 tetrahedra.