Materials Data on Sr2CoCO3F5 by Materials Project

Abstract

Sr2CoCO3F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.72 Å. There are a spread of Sr–F bond distances ranging from 2.46–2.57 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.67 Å) and one longer (2.77 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.47–2.72 Å. Co3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 1.90–2.07 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–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 Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Co3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Co3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Co3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Co3+ atom.