Materials Data on Mn2Cr3Co3O16 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1690536· OSTI ID:1690536

Cr3Mn2Co3O16 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.85–2.02 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.84–2.03 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–O bond distances ranging from 1.86–2.01 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.86–1.97 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.85–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr6+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr6+ and one Co+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr6+ and one Co+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+ and two Co+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr6+ and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Co+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr6+ and two Co+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Co+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Mn2+, and one Co+3.33+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1690536
• Report Number(s): mp-1176520
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Cr-Mn-O
Mn2Cr3Co3O16
crystal structure