Materials Data on Co3BiO8 by Materials Project

Abstract

Co3BiO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.89 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the sixth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the seventh Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. In the eighth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the ninth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the tenth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the eleventh Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. In the twelfth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two BiO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. There are four inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.21–2.24 Å. In the second Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.24 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.23 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Bi5+ atom.