Materials Data on Li4Nb2V3Ni3O16 by Materials Project

Li4Nb2V3Ni3O16 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 NbO6 octahedra, corners with four VO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two NiO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There is one shorter (1.86 Å) and three longer (1.99 Å) Li–O bond length. 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 VO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.86–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four NiO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Nb–O bond distances ranging from 1.90–2.29 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.88–2.22 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.80–2.22 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–O bond distances ranging from 2.02–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two V4+, and one Ni2+ atom to form corner-sharing OLiV2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one V4+, and two Ni2+ atoms to form corner-sharing OLiVNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V4+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, one V4+, and one Ni2+ atom to form distorted OLiNbVNi tetrahedra that share corners with three OLiV2Ni tetrahedra and an edgeedge with one OLiNbVNi tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Nb5+, one V4+, and one Ni2+ atom to form distorted OLiNbVNi tetrahedra that share corners with three OLiV2Ni tetrahedra and an edgeedge with one OLiNbVNi tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V4+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one V4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one V4+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V4+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V4+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Ni2+ atoms to form corner-sharing OLiNbNi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V4+, and one Ni2+ atom.

Li₄Nb₂V₃Ni₃O₁₆具有黑锰矿（Hausmannite）衍生结构，结晶于三斜晶系P1空间群，其结构为三维框架结构。存在四个不等价的Li⁺位点。
在第一个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成LiO₄四面体（LiO₄ tetrahedron），该四面体与三个等价的NbO₆八面体（NbO₆ octahedron）、四个VO₆八面体（VO₆ octahedron）以及五个NiO₆八面体（NiO₆ octahedron）通过共顶点相连。共顶点八面体的倾斜角范围为50~64°，Li-O键长分布区间为1.98~2.02 Å。
在第二个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成畸变LiO₄四面体，该四面体与1个VO₆八面体共顶点、2个NiO₆八面体共顶点、3个等价的NbO₆八面体共顶点，同时与1个NiO₆八面体共边、与2个VO₆八面体共边。共顶点八面体的倾斜角范围为56~67°，Li-O键长包含1个较短键长（1.86 Å）与3个较长键长（1.99 Å）。
在第三个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成畸变LiO₄四面体，该四面体与1个NiO₆八面体共顶点、2个VO₆八面体共顶点、3个等价的NbO₆八面体共顶点，同时与1个VO₆八面体共边、与2个NiO₆八面体共边。共顶点八面体的倾斜角范围为55~66°，Li-O键长分布区间为1.86~1.99 Å。
在第四个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成LiO₄四面体，该四面体与三个等价的NbO₆八面体、四个NiO₆八面体以及五个VO₆八面体通过共顶点相连。共顶点八面体的倾斜角范围为44~64°，Li-O键长分布区间为1.99~2.02 Å。
存在两个不等价的Nb⁵⁺位点。在第一个Nb⁵⁺位点中，Nb⁵⁺与六个O²⁻原子成键，形成畸变NbO₆八面体，该八面体与2个等价的VO₆八面体共顶点、4个NiO₆八面体共顶点、6个LiO₄四面体共顶点，同时与1个NiO₆八面体共边、与2个VO₆八面体共边。共顶点八面体的倾斜角范围为51~54°，Nb-O键长分布区间为1.90~2.21 Å。在第二个Nb⁵⁺位点中，Nb⁵⁺与六个O²⁻原子成键，形成畸变NbO₆八面体，该八面体与2个等价的NiO₆八面体共顶点、4个VO₆八面体共顶点、6个LiO₄四面体共顶点，同时与1个VO₆八面体共边、与2个NiO₆八面体共边。共顶点八面体的倾斜角范围为49~55°，Nb-O键长分布区间为1.90~2.29 Å。
存在三个不等价的V⁴⁺位点。在第一个V⁴⁺位点中，V⁴⁺与六个O²⁻原子成键，形成VO₆八面体，该八面体与2个等价的NbO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个NbO₆八面体共边、2个等价的VO₆八面体共边、2个等价的NiO₆八面体共边，还与1个LiO₄四面体共边。共顶点八面体的倾斜角范围为52~55°，V-O键长分布区间为1.88~2.22 Å。在第二个V⁴⁺位点中，V⁴⁺与六个O²⁻原子成键，形成VO₆八面体，该八面体与2个等价的NbO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个NbO₆八面体共边、2个等价的VO₆八面体共边、2个等价的NiO₆八面体共边，还与1个LiO₄四面体共边。共顶点八面体的倾斜角为54°，V-O键长分布区间为1.95~2.15 Å。在第三个V⁴⁺位点中，V⁴⁺与六个O²⁻原子成键，形成VO₆八面体，该八面体与2个等价的NbO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个NbO₆八面体共边、4个NiO₆八面体共边，还与1个LiO₄四面体共边。共顶点八面体的倾斜角范围为51~52°，V-O键长分布区间为1.80~2.22 Å。
存在三个不等价的Ni²⁺位点。在第一个Ni²⁺位点中，Ni²⁺与六个O²⁻原子成键，形成NiO₆八面体，该八面体与2个等价的NbO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个NbO₆八面体共边、4个VO₆八面体共边，还与1个LiO₄四面体共边。共顶点八面体的倾斜角范围为49~50°，Ni-O键长分布区间为2.03~2.11 Å。在第二个Ni²⁺位点中，Ni²⁺与六个O²⁻原子成键，形成NiO₆八面体，该八面体与2个等价的NbO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个NbO₆八面体共边、2个等价的VO₆八面体共边、2个等价的NiO₆八面体共边，还与1个LiO₄四面体共边。共顶点八面体的倾斜角范围为53~54°，Ni-O键长分布区间为2.02~2.17 Å。在第三个Ni²⁺位点中，Ni²⁺与六个O²⁻原子成键，形成NiO₆八面体，该八面体与2个等价的NbO₆八面体共顶点、4个LiO₄四面体共顶点，同时与1个NbO₆八面体共边、2个等价的VO₆八面体共边、2个等价的NiO₆八面体共边，还与1个LiO₄四面体共边。共顶点八面体的倾斜角范围为51~52°，Ni-O键长分布区间为2.02~2.16 Å。
存在十六个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、1个Nb⁵⁺、1个V⁴⁺以及1个Ni²⁺原子成键。在第二个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与1个Li⁺、1个Nb⁵⁺以及2个V⁴⁺原子成键。在第三个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、2个V⁴⁺以及1个Ni²⁺原子成键。在第四个O²⁻位点中，O²⁻与1个Li⁺、2个V⁴⁺以及1个Ni²⁺原子成键，形成共顶点的OLiV₂Ni四面体。在第五个O²⁻位点中，O²⁻与1个Li⁺、1个V⁴⁺以及2个Ni²⁺原子成键，形成共顶点的OLiVNi₂四面体。在第六个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、1个Nb⁵⁺、1个V⁴⁺以及1个Ni²⁺原子成键。在第七个O²⁻位点中，O²⁻与1个Li⁺、1个Nb⁵⁺、1个V⁴⁺以及1个Ni²⁺原子成键，形成畸变OLiNbVNi四面体，该四面体与3个OLiV₂Ni四面体共顶点，同时与1个OLiNbVNi四面体共边。在第八个O²⁻位点中，O²⁻与1个Li⁺、1个Nb⁵⁺、1个V⁴⁺以及1个Ni²⁺原子成键，形成畸变OLiNbVNi四面体，该四面体与3个OLiV₂Ni四面体共顶点，同时与1个OLiNbVNi四面体共边。在第九个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、1个Nb⁵⁺以及2个V⁴⁺原子成键。在第十个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、1个Nb⁵⁺以及2个Ni²⁺原子成键。在第十一个O²⁻位点中，O²⁻以四配位几何与1个Li⁺、1个Nb⁵⁺、1个V⁴⁺以及1个Ni²⁺原子成键。在第十二个O²⁻位点中，O²⁻以四配位几何与1个Li⁺、1个Nb⁵⁺、1个V⁴⁺以及1个Ni²⁺原子成键。在第十三个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、1个V⁴⁺以及2个Ni²⁺原子成键。在第十四个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、1个Nb⁵⁺、1个V⁴⁺以及1个Ni²⁺原子成键。在第十五个O²⁻位点中，O²⁻与1个Li⁺、1个Nb⁵⁺以及2个Ni²⁺原子成键，形成共顶点的OLiNbNi₂四面体。在第十六个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与1个Li⁺、1个Nb⁵⁺、1个V⁴⁺以及1个Ni²⁺原子成键。