Materials Data on CoBi6P2(O7F)2 by Materials Project
CoBi6P2(O7F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.52 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.24–3.06 Å. The Bi–F bond length is 3.00 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.85 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–54°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+, two Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a single-bond geometry to one Bi3+ and one P5+ atom.