Materials Data on Sm3NbSe3O4 by Materials Project
Sm3NbSe3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.03–3.11 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four Se2- and four O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.20 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.51 Å. Nb5+ is bonded in a 4-coordinate geometry to three Se2- and four O2- atoms. There are one shorter (2.78 Å) and two longer (3.15 Å) Nb–Se bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to four Sm3+, two equivalent Nb5+, and six O2- atoms. There are a spread of Se–O bond distances ranging from 3.19–3.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+, one Nb5+, and two equivalent Se2- atoms to form corner-sharing OSm3NbSe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+, one Nb5+, and two equivalent Se2- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+, one Nb5+, and one Se2- atom.