Materials Data on Li2CrCo3O8 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1681879· OSTI ID:1681879

Li2CrCo3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. All Li–O bond lengths are 1.97 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.02 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the fourth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. There are twelve inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 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 sixth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.04 Å. In the seventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the eighth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. In the ninth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the tenth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the eleventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the twelfth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with six OLiCrCo2 trigonal pyramids and an edgeedge with one OLiCo3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra and edges with two OLiCrCo2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, and an edgeedge with one OLiCo3 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCrCo2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four OLiCo3 trigonal pyramids, and edges with two OLiCrCo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+2.67+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCrCo2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with seven OLiCrCo2 trigonal pyramids, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+2.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+2.67+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCrCo2 trigonal pyramids and edges with two OLiCo3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with three OLiCrCo2 trigonal pyramids, and edges with two OLiCo3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted corner-sharing OLiCrCo2 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with three OLiCrCo2 trigonal pyramids, and edges with two OLiCrCo2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+2.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rec

• 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: 1681879
• Report Number(s): mp-1178263
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Cr-Li-O
Li2CrCo3O8
crystal structure