DOI: 10.17188/1715867
title: Materials Data on RbMn6O12 by Materials Project

description: RbMn6O12 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.20 Å. There are twelve inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the seventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the eighth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is three shorter (1.94 Å) and three longer (1.97 Å) Mn–O bond length. In the ninth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the tenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the eleventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the twelfth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mn+3.83+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and three Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mn+3.83+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mn+3.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and three Mn+3.83+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mn+3.83+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and three Mn+3.83+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mn+3.83+ atoms.