Materials Data on BaSmC2O6F by Materials Project

Abstract

BaSmC2O6F crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.86 Å. All Ba–F bond lengths are 3.02 Å. In the second Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form edge-sharing BaO12 cuboctahedra. All Ba–O bond lengths are 2.98 Å. Sm3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are three shorter (2.46 Å) and six longer (2.63 Å) Sm–O bond lengths. The Sm–F bond length is 2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Sm3+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Sm3+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Sm3+ atom.