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DOE OSTI2020

Materials Data on Y13Ho19O48 by Materials Project

Ho19Y13O48 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fifth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the sixth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the seventh Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eighth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the ninth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the tenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the sixteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the seventeenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eighteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the nineteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OYHo3 trigonal pyramids. In the second O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7Ni20Mo3 by Materials Project

Mo3Cr7Ni20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with three CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.60 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.54–2.58 Å. In the second Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.57 Å) and one longer (2.58 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.58 Å. In the third Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.58 Å) and one longer (2.60 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the fourth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoNi10Mo2 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.60 Å. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.64 Å. In the fifth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCrNi7Mo4 cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.63 Å. In the sixth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrNi10Mo2 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.60 Å. In the seventh Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.53 Å) and one longer (2.58 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.55–2.58 Å. In the eighth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with six CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.65 Å. The Mo–Cr bond length is 2.49 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.62 Å. In the ninth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Cr bond length is 2.50 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. There are twenty-one inequivalent Cr sites. In the first Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoCr2Ni10 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.57 Å. In the second Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.57 Å. In the third Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrNi10Mo2 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.54 Å. There are a spread of Cr–Ni bond distances ranging from 2.51–2.55 Å. In the fourth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo4 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.52 Å) and one longer (2.54 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.56 Å. In the fifth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.50–2.56 Å. In the sixth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.53 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the seventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.48 Å) and one longer (2.57 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the eighth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.48–2.60 Å. In the ninth Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.55 Å. In the tenth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrNi10Mo2 cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.59 Å. In the eleventh Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrNi10Mo2 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.60 Å. In the twelfth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form distorted CrCrNi10Mo cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.07–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.83–2.03 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mn–O bond distances ranging from 1.92–2.22 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.93–2.12 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.74–2.19 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.94–2.10 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.91–2.17 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.93–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mn–O bond distances ranging from 1.83–2.11 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.78–2.18 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.98–2.13 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.95–2.21 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.97–2.17 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.95–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.04–2.35 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mn–O bond distances ranging from 1.83–2.06 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.95–2.12 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.74–2.25 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.95–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.11–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.06–2.15 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.98–2.10 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.89–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.09–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are two shorter (2.07 Å) and four longer (2.13 Å) Li–O bond lengths. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mn–O bond distances ranging from 1.83–2.08 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 2.00–2.10 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Co–O bond distances ranging from 1.96–2.21 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.81–2.36 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.97–2.14 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.94–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 5–12°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Mn–O bond distances ranging from 1.83–2.08 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Co–O bond distances ranging from 1.79–2.32 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of distorted corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 1.99–2.39 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.85–2.05 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 2.00–2.12 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 1.98–2.19 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.82–2.32 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.97–2.13 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 1.94–2.17 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.04–2.15 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.87–2.20 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.87–2.14 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.97–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.01–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.95–2.14 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is four shorter (1.91 Å) and two longer (1.93 Å) Co–O bond length. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.90–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are four shorter (2.10 Å) and two longer (2.14 Å) Li–O bond lengths. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.95–2.11 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 2.00–2.12 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.00–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.08–2.41 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.84–2.03 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.93–2.15 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.94–2.12 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.88–2.20 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.74–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.06–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.05–2.09 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. All Mn–O bond lengths are 1.95 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.90–2.20 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 2.06–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.89–2.23 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.74–2.23 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.74–2.28 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.95–2.15 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.92–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.91–2.13 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.98–2.07 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.86–2.11 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.95–2.10 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eighth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the twelfth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.88–2.10 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.90–2.11 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.90–2.12 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.90–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗