Materials Data on LiNbO3 by Materials Project

LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.66 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 2.06–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. In the fourth 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 2.06–2.34 Å. In the fifth 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 2.06–2.33 Å. In the sixth 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 2.07–2.35 Å. In the seventh 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 2.07–2.33 Å. In the eighth 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 2.03–2.36 Å. There are eight 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 36–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 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 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. 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 5-coordinate geometry to three Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. 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 distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

铌酸锂（LiNbO₃）具有类钛铁矿结构，结晶于三斜晶系P1空间群，其晶体结构为三维骨架结构。体系中存在8种不等价的Li⁺占位位点：
在第一种Li⁺占位位点中，Li⁺以三配位几何构型与6个O²⁻离子成键，Li-O键的键长分布范围为1.97~2.66 Å。
在第二种Li⁺占位位点中，Li⁺以六配位几何构型与6个O²⁻离子成键，Li-O键的键长分布范围为2.06~2.32 Å。
在第三种Li⁺占位位点中，Li⁺以三配位几何构型与6个O²⁻离子成键，Li-O键的键长分布范围为1.99~2.60 Å。
在第四种Li⁺占位位点中，Li⁺以六配位几何构型与6个O²⁻离子成键，Li-O键的键长分布范围为2.06~2.34 Å。
在第五种Li⁺占位位点中，Li⁺以六配位几何构型与6个O²⁻离子成键，Li-O键的键长分布范围为2.06~2.33 Å。
在第六种Li⁺占位位点中，Li⁺以六配位几何构型与6个O²⁻离子成键，Li-O键的键长分布范围为2.07~2.35 Å。
在第七种Li⁺占位位点中，Li⁺以六配位几何构型与6个O²⁻离子成键，Li-O键的键长分布范围为2.07~2.33 Å。
在第八种Li⁺占位位点中，Li⁺以六配位几何构型与6个O²⁻离子成键，Li-O键的键长分布范围为2.03~2.36 Å。

体系中存在8种不等价的Nb⁵+占位位点：
在第一种Nb⁵+占位位点中，Nb⁵+与6个O²⁻离子成键，形成共角连接的NbO₆八面体，共角八面体的倾斜角范围为36°~41°，Nb-O键的键长分布范围为1.90~2.18 Å。
在第二种Nb⁵+占位位点中，Nb⁵+与6个O²⁻离子成键，形成共角连接的NbO₆八面体，共角八面体的倾斜角范围为35°~40°，Nb-O键的键长分布范围为1.91~2.15 Å。
在第三种Nb⁵+占位位点中，Nb⁵+与6个O²⁻离子成键，形成共角连接的NbO₆八面体，共角八面体的倾斜角范围为35°~40°，Nb-O键的键长分布范围为1.91~2.16 Å。
在第四种Nb⁵+占位位点中，Nb⁵+与6个O²⁻离子成键，形成畸变共角连接的NbO₆八面体，共角八面体的倾斜角范围为40°~41°，Nb-O键的键长分布范围为1.90~2.17 Å。
在第五种Nb⁵+占位位点中，Nb⁵+与6个O²⁻离子成键，形成共角连接的NbO₆八面体，共角八面体的倾斜角范围为39°~41°，Nb-O键的键长分布范围为1.90~2.18 Å。
在第六种Nb⁵+占位位点中，Nb⁵+与6个O²⁻离子成键，形成畸变共角连接的NbO₆八面体，共角八面体的倾斜角范围为40°~41°，Nb-O键的键长分布范围为1.90~2.18 Å。
在第七种Nb⁵+占位位点中，Nb⁵+与6个O²⁻离子成键，形成畸变共角连接的NbO₆八面体，共角八面体的倾斜角范围为40°~41°，Nb-O键的键长分布范围为1.90~2.18 Å。
在第八种Nb⁵+占位位点中，Nb⁵+与6个O²⁻离子成键，形成共角连接的NbO₆八面体，共角八面体的倾斜角范围为40°~41°，Nb-O键的键长分布范围为1.90~2.18 Å。

体系中存在24种不等价的O²⁻占位位点：
在第一种O²⁻占位位点中，O²⁻以畸变三角平面几何构型与1个Li⁺和2个Nb⁵+原子成键。
在第二种O²⁻占位位点中，O²⁻以四配位几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第三种O²⁻占位位点中，O²⁻以四配位几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第四种O²⁻占位位点中，O²⁻以四配位几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第五种O²⁻占位位点中，O²⁻以畸变矩形跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第六种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第七种O²⁻占位位点中，O²⁻以五配位几何构型与3个Li⁺和2个Nb⁵+原子成键。
在第八种O²⁻占位位点中，O²⁻以畸变三角锥型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第九种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第十种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第十一种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第十二种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第十三种O²⁻占位位点中，O²⁻以畸变三角平面几何构型与1个Li⁺和2个Nb⁵+原子成键。
在第十四种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第十五种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第十六种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第十七种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第十八种O²⁻占位位点中，O²⁻以五配位几何构型与3个Li⁺和2个Nb⁵+原子成键。
在第十九种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第二十种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第二十一种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第二十二种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第二十三种O²⁻占位位点中，O²⁻以畸变三角锥型几何构型与2个Li⁺和2个Nb⁵+原子成键。
在第二十四种O²⁻占位位点中，O²⁻以畸变跷跷板型几何构型与2个Li⁺和2个Nb⁵+原子成键。