Materials Data on Li2Nb4ZnO12 by Materials Project

Li2Nb4ZnO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one 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 Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two Nb5+, and one Zn2+ atom.

Li₂Nb₄ZnO₁₂结晶于三斜晶系P1空间群（triclinic P1 space group），其结构为三维骨架构型。存在两个不等价的Li1+位点：在第一个Li1+位点中，Li1+以六配位几何构型与六个O2-原子配位，Li-O键键长分布范围为2.03~2.37 Å；在第二个Li1+位点中，Li1+同样以六配位几何构型与六个O2-原子配位，Li-O键键长分布范围为2.06~2.31 Å。
存在四个不等价的Nb5+位点：在第一个Nb5+位点中，Nb5+与六个O2-原子配位形成共角共享型NbO6八面体，该类八面体的倾斜角范围为32°~44°，Nb-O键键长分布范围为1.85~2.20 Å；在第二个Nb5+位点中，Nb5+与六个O2-原子配位形成畸变共角共享型NbO6八面体，其倾斜角范围为33°~44°，Nb-O键键长分布范围为1.87~2.26 Å；在第三个Nb5+位点中，Nb5+与六个O2-原子配位形成畸变共角共享型NbO6八面体，倾斜角范围为33°~44°，Nb-O键键长分布范围为1.88~2.20 Å；在第四个Nb5+位点中，Nb5+与六个O2-原子配位形成畸变共角共享型NbO6八面体，倾斜角范围为32°~44°，Nb-O键键长分布范围为1.87~2.24 Å。
Zn2+以六配位几何构型与六个O2-原子配位，Zn-O键键长分布范围为2.02~2.36 Å。
存在十二个不等价的O2-位点：在第一个O2-位点中，O2-以四配位几何构型与1个Li1+、2个Nb5+及1个Zn2+原子成键；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+及1个Zn2+原子成键；在第三个O2-位点中，O2-以畸变T型几何构型与1个Li1+及2个Nb5+原子成键；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+及1个Zn2+原子成键；在第五个O2-位点中，O2-以畸变平面三角形几何构型与1个Li1+及2个Nb5+原子成键；在第六个O2-位点中，O2-以畸变平面三角形几何构型与1个Li1+及2个Nb5+原子成键；在第七个O2-位点中，O2-以畸变T型几何构型与1个Li1+及2个Nb5+原子成键；在第八个O2-位点中，O2-以畸变T型几何构型与1个Li1+及2个Nb5+原子成键；在第九个O2-位点中，O2-以畸变跷跷板型几何构型与1个Li1+、2个Nb5+及1个Zn2+原子成键；在第十个O2-位点中，O2-以畸变平面三角形几何构型与1个Li1+及2个Nb5+原子成键；在第十一个O2-位点中，O2-以畸变跷跷板型几何构型与1个Li1+、2个Nb5+及1个Zn2+原子成键；在第十二个O2-位点中，O2-以畸变三角锥形几何构型与1个Li1+、2个Nb5+及1个Zn2+原子成键。