Materials Data on Li4Ti2Cr3Ni3O16 by Materials Project

Li4Ti2Cr3Ni3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four CrO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two NiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.79–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 1.82–1.95 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four NiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. There are three inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.84–2.08 Å. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.85–2.08 Å. In the third Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–O bond distances ranging from 1.87–2.02 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Ni–O bond distances ranging from 2.00–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ni–O bond distances ranging from 1.91–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+4.67+ atoms to form distorted OLiTiCr2 tetrahedra that share corners with four OLiCr2Ni tetrahedra and edges with two OLiTiCrNi tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.67+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.67+, and one Ni2+ atom to form corner-sharing OLiCr2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Ni2+ atoms to form corner-sharing OLiCrNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom to form distorted OLiTiCrNi tetrahedra that share corners with four OLiTiCr2 tetrahedra and edges with two OLiTiCrNi tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom to form distorted OLiTiCrNi tetrahedra that share corners with four OLiTiCr2 tetrahedra and edges with two OLiTiCrNi tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+4.67+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Ni2+ atoms to form distorted corner-sharing OLiTiNi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Ni2+ atom.

Li₄Ti₂Cr₃Ni₃O₁₆具有黑锰矿（Hausmannite）衍生结构，结晶于三斜晶系P1空间群，整体为三维框架结构。体系中存在4个不等价Li⁺占位位点。在第一个Li⁺占位位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体，该四面体分别与3个等价的TiO₆八面体、4个CrO₆八面体以及5个NiO₆八面体通过共角相连。共角八面体的倾斜角范围为53°~67°，Li-O键长分布于1.93~2.01 Å之间。在第二个Li⁺占位位点中，Li⁺与4个O²⁻原子配位，形成畸变LiO₄四面体，该四面体分别与1个CrO₆八面体共角、2个NiO₆八面体共角、3个等价的TiO₆八面体共角，同时与1个NiO₆八面体共边、2个CrO₆八面体共边。共角八面体的倾斜角范围为57°~65°，Li-O键长分布于1.79~1.99 Å之间。在第三个Li⁺占位位点中，Li⁺与4个O²⁻原子配位，形成畸变LiO₄四面体，该四面体分别与1个NiO₆八面体共角、2个CrO₆八面体共角、3个等价的TiO₆八面体共角，同时与1个CrO₆八面体共边、2个NiO₆八面体共边。共角八面体的倾斜角范围为57°~69°，Li-O键长分布于1.82~1.95 Å之间。在第四个Li⁺占位位点中，Li⁺与4个O²⁻原子配位，形成LiO₄四面体，该四面体分别与3个等价的TiO₆八面体、4个NiO₆八面体以及5个CrO₆八面体通过共角相连。共角八面体的倾斜角范围为53°~65°，Li-O键长分布于1.95~2.04 Å之间。体系中存在2个不等价Ti⁴+占位位点。在第一个Ti⁴+占位位点中，Ti⁴+与6个O²⁻原子配位，形成畸变TiO₆八面体，该八面体分别与2个等价的CrO₆八面体、4个NiO₆八面体、6个LiO₄四面体共角，同时与1个NiO₆八面体共边、2个CrO₆八面体共边。共角八面体的倾斜角范围为47°~55°，Ti-O键长分布于1.89~2.15 Å之间。在第二个Ti⁴+占位位点中，Ti⁴+与6个O²⁻原子配位，形成畸变TiO₆八面体，该八面体分别与2个等价的NiO₆八面体、4个CrO₆八面体、6个LiO₄四面体共角，同时与1个CrO₆八面体共边、2个NiO₆八面体共边。共角八面体的倾斜角范围为50°~56°，Ti-O键长分布于1.89~2.17 Å之间。体系中存在3个不等价Cr⁴.⁶⁷⁺占位位点。在第一个Cr⁴.⁶⁷⁺占位位点中，Cr⁴.⁶⁷⁺与6个O²⁻原子配位，形成CrO₆八面体，该八面体分别与2个等价的TiO₆八面体、4个LiO₄四面体共角，同时与1个TiO₆八面体共边、2个等价的CrO₆八面体共边、2个等价的NiO₆八面体共边，以及1个LiO₄四面体共边。共角八面体的倾斜角范围为50°~51°，Cr-O键长分布于1.84~2.08 Å之间。在第二个Cr⁴.⁶⁷⁺占位位点中，Cr⁴.⁶⁷⁺与6个O²⁻原子配位，形成CrO₆八面体，该八面体分别与2个等价的TiO₆八面体、4个LiO₄四面体共角，同时与1个TiO₆八面体共边、2个等价的CrO₆八面体共边、2个等价的NiO₆八面体共边，以及1个LiO₄四面体共边。共角八面体的倾斜角范围为50°~51°，Cr-O键长分布于1.85~2.08 Å之间。在第三个Cr⁴.⁶⁷⁺占位位点中，Cr⁴.⁶⁷⁺与6个O²⁻原子配位，形成CrO₆八面体，该八面体分别与2个等价的TiO₆八面体、4个LiO₄四面体共角，同时与1个TiO₆八面体共边、4个NiO₆八面体共边，以及1个LiO₄四面体共边。共角八面体的倾斜角为47°，Cr-O键长分布于1.87~2.02 Å之间。体系中存在3个不等价Ni²+占位位点。在第一个Ni²+占位位点中，Ni²+与6个O²⁻原子配位，形成NiO₆八面体，该八面体分别与2个等价的TiO₆八面体、4个LiO₄四面体共角，同时与1个TiO₆八面体共边、4个CrO₆八面体共边，以及1个LiO₄四面体共边。共角八面体的倾斜角范围为55°~56°，Ni-O键长分布于2.00~2.09 Å之间。在第二个Ni²+占位位点中，Ni²+与6个O²⁻原子配位，形成NiO₆八面体，该八面体分别与2个等价的TiO₆八面体、4个LiO₄四面体共角，同时与1个TiO₆八面体共边、2个等价的CrO₆八面体共边、2个等价的NiO₆八面体共边，以及1个LiO₄四面体共边。共角八面体的倾斜角范围为54°~55°，Ni-O键长分布于1.91~2.17 Å之间。在第三个Ni²+占位位点中，Ni²+与6个O²⁻原子配位，形成NiO₆八面体，该八面体分别与2个等价的TiO₆八面体、4个LiO₄四面体共角，同时与1个TiO₆八面体共边、2个等价的CrO₆八面体共边、2个等价的NiO₆八面体共边，以及1个LiO₄四面体共边。共角八面体的倾斜角范围为54°~55°，Ni-O键长分布于1.91~2.19 Å之间。体系中存在16个不等价O²⁻占位位点。在第一个O²⁻占位位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li⁺、1个Ti⁴+、1个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位。在第二个O²⁻占位位点中，O²⁻与1个Li⁺、1个Ti⁴+以及2个Cr⁴.⁶⁷⁺原子配位，形成畸变OLiTiCr₂四面体，该四面体分别与4个OLiCr₂Ni四面体共角，并与2个OLiTiCrNi四面体共边。在第三个O²⁻占位位点中，O²⁻以矩形跷跷板状几何构型与1个Li⁺、2个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位。在第四个O²⁻占位位点中，O²⁻与1个Li⁺、2个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位，形成共角型OLiCr₂Ni四面体。在第五个O²⁻占位位点中，O²⁻与1个Li⁺、1个Cr⁴.⁶⁷⁺以及2个Ni²+原子配位，形成共角型OLiCrNi₂四面体。在第六个O²⁻占位位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li⁺、1个Ti⁴+、1个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位。在第七个O²⁻占位位点中，O²⁻与1个Li⁺、1个Ti⁴+、1个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位，形成畸变OLiTiCrNi四面体，该四面体分别与4个OLiTiCr₂四面体共角，并与2个OLiTiCrNi四面体共边。在第八个O²⁻占位位点中，O²⁻与1个Li⁺、1个Ti⁴+、1个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位，形成畸变OLiTiCrNi四面体，该四面体分别与4个OLiTiCr₂四面体共角，并与2个OLiTiCrNi四面体共边。在第九个O²⁻占位位点中，O²⁻以矩形跷跷板状几何构型与1个Li⁺、1个Ti⁴+以及2个Cr⁴.⁶⁷⁺原子配位。在第十个O²⁻占位位点中，O²⁻以矩形跷跷板状几何构型与1个Li⁺、1个Ti⁴+以及2个Ni²+原子配位。在第十一个O²⁻占位位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li⁺、1个Ti⁴+、1个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位。在第十二个O²⁻占位位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li⁺、1个Ti⁴+、1个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位。在第十三个O²⁻占位位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li⁺、1个Cr⁴.⁶⁷⁺以及2个Ni²+原子配位。在第十四个O²⁻占位位点中，O²⁻以矩形跷跷板状几何构型与1个Li⁺、1个Ti⁴+、1个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位。在第十五个O²⁻占位位点中，O²⁻与1个Li⁺、1个Ti⁴+以及2个Ni²+原子配位，形成畸变共角型OLiTiNi₂四面体。在第十六个O²⁻占位位点中，O²⁻以矩形跷跷板状几何构型与1个Li⁺、1个Ti⁴+、1个Cr⁴.⁶⁷⁺以及1个Ni²+原子配位。