Materials Data on Sm3B2(O2F)3 by Materials Project
Sm3B2(O2F)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.66 Å. There are one shorter (2.31 Å) and one longer (2.59 Å) Sm–F bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Sm–O bond lengths. There are a spread of Sm–F bond distances ranging from 2.36–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms.