Materials Data on Gd4Ti(SeO)4 by Materials Project

Abstract

Gd4TiSe4O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Gd–Se bond distances ranging from 3.08–3.22 Å. There are one shorter (2.27 Å) and two longer (2.31 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.06 Å) and two longer (3.28 Å) Gd–Se bond lengths. There are a spread of Gd–O bond distances ranging from 2.27–2.44 Å. Ti4+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Ti–Se bond lengths are 2.66 Å. Both Ti–O bond lengths are 1.91 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra.