Materials Data on Li4Cr3Co2Sb3O16 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1295283· OSTI ID:1295283

Li4Cr3Co2Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four SbO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.95–2.27 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–O bond distances ranging from 2.03–2.37 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.49 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr3+, one Co2+, and one Sb5+ atom to form distorted OLiCrCoSb trigonal pyramids that share corners with five OLiCrCoSb tetrahedra, corners with three OLiCrSb2 trigonal pyramids, an edgeedge with one OLiCrSb2 tetrahedra, and an edgeedge with one OLiCrCoSb trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co2+ atom to form distorted OLiCr2Co tetrahedra that share corners with two equivalent OLiCr2Sb tetrahedra, corners with three OLiCrSb2 trigonal pyramids, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with five OLiCrCoSb tetrahedra and an edgeedge with one OLiCr2Co tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb tetrahedra that share corners with two equivalent OLiCr2Co tetrahedra and corners with five OLiCrCoSb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Sb5+ atoms to form distorted OLiCrSb2 tetrahedra that share corners with four equivalent OLiCrCoSb tetrahedra, corners with three equivalent OLiCrSb2 trigonal pyramids, and edges with two equivalent OLiCrCoSb trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Co2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Cr3+, one Co2+, and one Sb5+ atom to form distorted OLiCrCoSb tetrahedra that share corners with three OLiCrCoSb tetrahedra, corners with four OLiCrCoSb trigonal pyramids, an edgeedge with one OLiCrCoSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Sb5+ atoms to form distorted OLiCrSb2 trigonal pyramids that share corners with four OLiCr2Co tetrahedra, corners with four equivalent OLiCrCoSb trigonal pyramids, and edges with two equivalent OLiCrCoSb tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Co2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co2+, and two equivalent Sb5+ atoms.

• 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: 1295283
• Report Number(s): mp-764773
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Cr-Li-O-Sb
Li4Cr3Co2Sb3O16
crystal structure