Materials Data on Li4Ti3Ni3(TeO8)2 by Materials Project

Li4Ti3Ni3(TeO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four TiO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.83–2.05 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.12 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Li–O bond distances ranging from 2.00–2.05 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 TeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.56 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni+2.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Te4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni+2.67+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, two equivalent Ti4+, and one Ni+2.67+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Ni+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Ni+2.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.67+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni+2.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Ni+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni+2.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.67+, and one Te4+ atom.

Li₄Ti₃Ni₃(TeO₈)₂为源自黑锰矿（Hausmannite）的晶体结构，属单斜晶系（monoclinic），空间群（space group）为Cm。该结构为三维骨架结构。存在4个非等价的Li⁺位点。在首个Li⁺位点中，Li⁺与4个O²⁻原子配位形成LiO₄四面体（tetrahedra），该四面体分别与3个等价的TeO₆八面体（octahedra）、4个TiO₆八面体（octahedra）及5个NiO₆八面体（octahedra）共顶点相连。共顶点八面体的倾斜角介于53°~63°之间。Li-O键的键长分布范围为1.95~2.02 Å。在第二个Li⁺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TiO₆八面体共顶点、2个等价的NiO₆八面体共顶点、3个等价的TeO₆八面体共顶点，同时与1个NiO₆八面体共边、2个等价的TiO₆八面体以边相连。共顶点八面体的倾斜角介于61°~66°之间。Li-O键的键长分布范围为1.83~2.05 Å。在第三个Li⁺位点中，Li⁺以矩形跷板式配位构型与4个O²⁻原子结合，存在2条较短的Li-O键（1.98 Å）与2条较长的Li-O键（2.12 Å）。在第四个Li⁺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4个NiO₆八面体、5个TiO₆八面体共顶点相连。共顶点八面体的倾斜角介于49°~59°之间。Li-O键的键长分布范围为2.00~2.05 Å。存在2个非等价的Ti⁴+位点。在首个Ti⁴+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TeO₆八面体共顶点、3个LiO₄四面体共顶点、2个等价的TiO₆八面体共边、2个等价的NiO₆八面体共边，同时与1个LiO₄四面体共边。共顶点八面体的倾斜角为52°。Ti-O键的键长分布范围为1.80~2.27 Å。在第二个Ti⁴+位点中，Ti⁴+与6个O²⁻原子配位形成TiO₆八面体，该八面体分别与4个LiO₄四面体共顶点、1个TeO₆八面体共边，同时与4个等价的NiO₆八面体以边相连。Ti-O键的键长分布范围为1.89~2.04 Å。存在2个非等价的Ni^{2.67+}位点。在首个Ni^{2.67+}位点中，Ni^{2.67+}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TeO₆八面体共顶点、3个LiO₄四面体共顶点、4个等价的TiO₆八面体共边，同时与1个LiO₄四面体共边。共顶点八面体的倾斜角为49°。Ni-O键的键长分布范围为2.01~2.13 Å。在第二个Ni^{2.67+}位点中，Ni^{2.67+}与6个O²⁻原子配位形成NiO₆八面体，该八面体分别与4个LiO₄四面体共顶点、1个TeO₆八面体共边，同时与2个等价的TiO₆八面体、2个等价的NiO₆八面体以边相连。Ni-O键的键长分布范围为1.99~2.15 Å。存在2个非等价的Te⁴+位点。在首个Te⁴+位点中，Te⁴+以六配位构型与6个O²⁻原子结合，Te-O键的键长分布范围为1.93~2.56 Å。在第二个Te⁴+位点中，Te⁴+与6个O²⁻原子配位形成TeO₆八面体，该八面体分别与2个等价的NiO₆八面体共顶点、4个等价的TiO₆八面体共顶点、6个LiO₄四面体共顶点，同时与1个TiO₆八面体共边、2个等价的NiO₆八面体以边相连。共顶点八面体的倾斜角介于49°~52°之间。Te-O键的键长分布范围为1.95~2.02 Å。存在12个非等价的O²⁻位点。在首个O²⁻位点中，O²⁻以矩形跷板式配位构型分别与1个Li⁺、1个Ti⁴+、1个Ni^{2.67+}及1个Te⁴+原子结合。在第二个O²⁻位点中，O²⁻以四配位构型分别与1个Li⁺、2个等价的Ti⁴+及1个Te⁴+原子结合。在第三个O²⁻位点中，O²⁻以矩形跷板式配位构型分别与1个Li⁺、2个等价的Ti⁴+及1个Ni^{2.67+}原子结合。在第四个O²⁻位点中，O²⁻以四面体配位构型分别与1个Li⁺、2个等价的Ti⁴+及1个Ni^{2.67+}原子结合。在第五个O²⁻位点中，O²⁻以四面体配位构型分别与1个Li⁺、1个Ti⁴+及2个等价的Ni^{2.67+}原子结合。在第六个O²⁻位点中，O²⁻以四配位构型分别与1个Li⁺、1个Ti⁴+、1个Ni^{2.67+}及1个Te⁴+原子结合。在第七个O²⁻位点中，O²⁻以矩形跷板式配位构型分别与1个Li⁺、2个等价的Ti⁴+及1个Te⁴+原子结合。在第八个O²⁻位点中，O²⁻以矩形跷板式配位构型分别与1个Li⁺、2个等价的Ni^{2.67+}及1个Te⁴+原子结合。在第九个O²⁻位点中，O²⁻以畸变矩形跷板式配位构型分别与1个Li⁺、1个Ti⁴+、1个Ni^{2.67+}及1个Te⁴+原子结合。在第十个O²⁻位点中，O²⁻以矩形跷板式配位构型分别与1个Li⁺、1个Ti⁴+及2个等价的Ni^{2.67+}原子结合。在第十一个O²⁻位点中，O²⁻以矩形跷板式配位构型分别与1个Li⁺、1个Ti⁴+、1个Ni^{2.67+}及1个Te⁴+原子结合。在第十二个O²⁻位点中，O²⁻以畸变矩形跷板式配位构型分别与1个Li⁺、2个等价的Ni^{2.67+}及1个Te⁴+原子结合。