DOI: 10.17188/1686524
title: Materials Data on Co3B7IO13 by Materials Project

description: Co3B7O13I crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one I1- atom. There are a spread of Co–O bond distances ranging from 2.04–2.12 Å. The Co–I bond length is 2.80 Å. In the second Co2+ site, Co2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one I1- atom. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. The Co–I bond length is 2.83 Å. In the third Co2+ site, Co2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one I1- atom. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. The Co–I bond length is 2.85 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.59 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. I1- is bonded in a 6-coordinate geometry to three Co2+ atoms.