Materials Data on Ba3ScCO3F7 by Materials Project
Ba3ScCO3F7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Ba–O bond length is 2.75 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.06 Å. Sc3+ is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O2- and five F1- atoms. Both Sc–O bond lengths are 2.24 Å. There are four shorter (2.09 Å) and one longer (2.10 Å) Sc–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Sc3+ and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Sc3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom.