Materials Data on Li3Nb4CuO12 by Materials Project

Li3Nb4CuO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three NbO6 octahedra, corners with four equivalent LiO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. 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 distorted LiO6 octahedra that share corners with three NbO6 octahedra, corners with six LiO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six NbO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, edges with three LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three LiO6 octahedra, corners with six NbO6 octahedra, edges with two equivalent LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three LiO6 octahedra, corners with six NbO6 octahedra, an edgeedge with one LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.42 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

Li₃Nb₄CuO₁₂ 为钛铁矿衍生（Ilmenite-derived）结构，结晶于三斜晶系P1空间群（triclinic P1 space group），整体为三维晶体结构。存在3个不等价的Li¹⁺配位位点。在第一个Li¹⁺位点中，Li¹⁺与6个O²⁻原子配位，形成畸变的LiO₆八面体；该八面体与2个等价的LiO₆八面体共享顶角、与3个NbO₆八面体共享顶角、与3个NbO₆八面体共享棱，并与1个NbO₆八面体共享面。顶角共享八面体的倾斜角范围为57°~61°，Li-O键长分布区间为2.09~2.26 Å。在第二个Li¹⁺位点中，Li¹⁺与6个O²⁻原子配位，形成畸变的LiO₆八面体；该八面体与3个NbO₆八面体共享顶角、与4个等价的LiO₆八面体共享顶角、与3个NbO₆八面体共享棱，并与1个NbO₆八面体共享面。顶角共享八面体的倾斜角范围为56°~62°，Li-O键长分布区间为2.08~2.25 Å。在第三个Li¹⁺位点中，Li¹⁺与6个O²⁻原子配位，形成畸变的LiO₆八面体；该八面体与3个NbO₆八面体共享顶角、与6个LiO₆八面体共享顶角、与3个NbO₆八面体共享棱，并与1个NbO₆八面体共享面。顶角共享八面体的倾斜角范围为56°~62°，Li-O键长分布区间为2.10~2.26 Å。存在4个不等价的Nb⁵⁺配位位点。在第一个Nb⁵⁺位点中，Nb⁵⁺与6个O²⁻原子配位，形成NbO₆八面体；该八面体与2个等价的LiO₆八面体共享顶角、与6个NbO₆八面体共享顶角，并与3个LiO₆八面体共享棱。顶角共享八面体的倾斜角范围为40°~62°，Nb-O键长分布区间为1.90~2.19 Å。在第二个Nb⁵⁺位点中，Nb⁵⁺与6个O²⁻原子配位，形成畸变的NbO₆八面体；该八面体与1个LiO₆八面体共享顶角、与6个NbO₆八面体共享顶角、与3个LiO₆八面体共享棱，并与1个LiO₆八面体共享面。顶角共享八面体的倾斜角范围为39°~62°，Nb-O键长分布区间为1.90~2.19 Å。在第三个Nb⁵⁺位点中，Nb⁵⁺与6个O²⁻原子配位，形成畸变的NbO₆八面体；该八面体与3个LiO₆八面体共享顶角、与6个NbO₆八面体共享顶角、与2个等价的LiO₆八面体共享棱，并与1个LiO₆八面体共享面。顶角共享八面体的倾斜角范围为39°~62°，Nb-O键长分布区间为1.90~2.20 Å。在第四个Nb⁵⁺位点中，Nb⁵⁺与6个O²⁻原子配位，形成畸变的NbO₆八面体；该八面体与3个LiO₆八面体共享顶角、与6个NbO₆八面体共享顶角、与1个LiO₆八面体共享棱，并与1个LiO₆八面体共享面。顶角共享八面体的倾斜角范围为39°~60°，Nb-O键长分布区间为1.90~2.21 Å。Cu⁺采取六配位几何构型，与6个O²⁻原子配位，Cu-O键长分布区间为2.08~2.42 Å。存在12个不等价的O²⁻配位位点。在第一个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与2个Li¹⁺和2个Nb⁵⁺原子配位。在第二个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与1个Li¹⁺、2个Nb⁵⁺和1个Cu⁺原子配位。在第三个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与2个Li¹⁺和2个Nb⁵⁺原子配位。在第四个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与1个Li¹⁺、2个Nb⁵⁺和1个Cu⁺原子配位。在第五个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与1个Li¹⁺、2个Nb⁵⁺和1个Cu⁺原子配位。在第六个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与2个Li¹⁺和2个Nb⁵⁺原子配位。在第七个O²⁻位点中，O²⁻以四配位几何构型与1个Li¹⁺、2个Nb⁵⁺和1个Cu⁺原子配位。在第八个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与2个Li¹⁺和2个Nb⁵⁺原子配位。在第九个O²⁻位点中，O²⁻以四配位几何构型与1个Li¹⁺、2个Nb⁵⁺和1个Cu⁺原子配位。在第十个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与2个Li¹⁺和2个Nb⁵⁺原子配位。在第十一个O²⁻位点中，O²⁻以四配位几何构型与1个Li¹⁺、2个Nb⁵⁺和1个Cu⁺原子配位。在第十二个O²⁻位点中，O²⁻以畸变跷跷板型几何构型与2个Li¹⁺和2个Nb⁵⁺原子配位。