Materials Data on Li2TiO3 by Materials Project

Li2TiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.24 Å. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the second Li1+ site, Li1+ is bonded to two Ti4+ and six O2- atoms to form distorted LiTi2O6 hexagonal bipyramids that share corners with four equivalent TiLi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are one shorter (2.25 Å) and one longer (2.26 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.09–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.22 Å. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.10 Å) and one longer (2.20 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.01–2.46 Å. In the fifth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.15 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.62 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.23 Å. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.08 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.22 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.14 Å) and one longer (2.24 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.35 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.34 Å. In the fifteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share edges with two equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.94–2.39 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.28 Å. In the seventh Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share corners with four equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.96–2.37 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.19 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms.

钛酸锂（Li₂TiO₃）结晶于三斜晶系P1空间群，整体为三维骨架结构。该体系包含16种不等价的Li⁺配位位点：
1. 首个Li⁺位点：Li⁺采取四配位构型，与1个Ti⁴⁺和4个O²⁻原子成键，Li-Ti键长为2.24 Å，Li-O键长分布范围为2.07~2.27 Å。
2. 第二个Li⁺位点：Li⁺与2个Ti⁴⁺和6个O²⁻原子成键，形成变形LiTi₂O₆六方双锥结构，该结构与4个等价的TiLi₂O₆六方双锥共享顶点，同时与2个等价的TiLi₂O₆六方双锥共享棱边；存在两组Li-Ti键长，分别为较短的2.25 Å与较长的2.26 Å，Li-O键长分布范围为2.09~2.40 Å。
3. 第三个Li⁺位点：Li⁺采取四配位构型，与1个Ti⁴⁺和4个O²⁻原子成键，Li-Ti键长为2.22 Å，Li-O键长分布范围为2.08~2.24 Å。
4. 第四个Li⁺位点：Li⁺采取八配位构型，与2个Ti⁴⁺和6个O²⁻原子成键；存在两组Li-Ti键长，分别为2.10 Å（较短）与2.20 Å（较长），Li-O键长分布范围为2.01~2.46 Å。
5. 第五个Li⁺位点：Li⁺采取八配位构型，与2个Ti⁴⁺和6个O²⁻原子成键；存在两组Li-Ti键长，分别为2.15 Å（较短）与2.23 Å（较长），Li-O键长分布范围为2.00~2.62 Å。
6. 第六个Li⁺位点：Li⁺采取变形平面正方形配位构型，与4个O²⁻原子成键，Li-O键长分布范围为2.18~2.23 Å。
7. 第七个Li⁺位点：Li⁺采取八配位构型，与2个Ti⁴⁺和6个O²⁻原子成键；存在两组Li-Ti键长，分别为2.08 Å（较短）与2.23 Å（较长），Li-O键长分布范围为1.99~2.48 Å。
8. 第八个Li⁺位点：Li⁺采取变形平面正方形配位构型，与4个O²⁻原子成键，Li-O键长分布范围为2.18~2.22 Å。
9. 第九个Li⁺位点：Li⁺采取变形平面正方形配位构型，与4个O²⁻原子成键，Li-O键长分布范围为2.15~2.24 Å。
10. 第十个Li⁺位点：Li⁺采取八配位构型，与2个Ti⁴⁺和6个O²⁻原子成键；存在两组Li-Ti键长，分别为2.14 Å（较短）与2.24 Å（较长），Li-O键长分布范围为2.00~2.61 Å。
11. 第十一个Li⁺位点：Li⁺采取四配位构型，与4个O²⁻原子成键，Li-O键长分布范围为2.14~2.35 Å。
12. 第十二个Li⁺位点：Li⁺采取变形平面正方形配位构型，与4个O²⁻原子成键，Li-O键长分布范围为2.10~2.18 Å。
13. 第十三个Li⁺位点：Li⁺采取变形矩形跷跷板型配位构型，与4个O²⁻原子成键，Li-O键长分布范围为2.10~2.18 Å。
14. 第十四个Li⁺位点：Li⁺采取四配位构型，与4个O²⁻原子成键，Li-O键长分布范围为2.15~2.34 Å。
15. 第十五个Li⁺位点：Li⁺采取变形平面正方形配位构型，与4个O²⁻原子成键，Li-O键长分布范围为2.11~2.16 Å。
16. 第十六个Li⁺位点：Li⁺采取变形矩形跷跷板型配位构型，与4个O²⁻原子成键，Li-O键长分布范围为2.10~2.20 Å。

该体系同时包含8种不等价的Ti⁴⁺配位位点：
1. 首个Ti⁴⁺位点：Ti⁴⁺采取四配位构型，与1个Li⁺和4个O²⁻原子成键，Ti-O键长分布范围为1.91~2.06 Å。
2. 第二个Ti⁴⁺位点：Ti⁴⁺采取四配位构型，与1个Li⁺和4个O²⁻原子成键，Ti-O键长分布范围为1.90~2.06 Å。
3. 第三个Ti⁴⁺位点：Ti⁴⁺采取六配位构型，与6个O²⁻原子成键，Ti-O键长分布范围为1.98~2.27 Å。
4. 第四个Ti⁴⁺位点：Ti⁴⁺采取变形平面正方形配位构型，与2个Li⁺和4个O²⁻原子成键，Ti-O键长分布范围为1.95~2.02 Å。
5. 第五个Ti⁴⁺位点：Ti⁴⁺与2个Li⁺和6个O²⁻原子成键，形成变形TiLi₂O₆六方双锥结构，该结构与2个等价的LiTi₂O₆六方双锥共享棱边，同时与2个等价的TiLi₂O₆六方双锥共享棱边；Ti-O键长分布范围为1.94~2.39 Å。
6. 第六个Ti⁴⁺位点：Ti⁴⁺采取三配位构型，与2个Li⁺和5个O²⁻原子成键，Ti-O键长分布范围为1.73~2.28 Å。
7. 第七个Ti⁴⁺位点：Ti⁴⁺与2个Li⁺和6个O²⁻原子成键，形成变形TiLi₂O₆六方双锥结构，该结构与4个等价的LiTi₂O₆六方双锥共享顶点，同时与2个等价的TiLi₂O₆六方双锥共享棱边；Ti-O键长分布范围为1.96~2.37 Å。
8. 第八个Ti⁴⁺位点：Ti⁴⁺采取三配位构型，与2个Li⁺和4个O²⁻原子成键，Ti-O键长分布范围为1.74~2.19 Å。

该体系还包含24种不等价的O²⁻配位位点：
1. 首个O²⁻位点：O²⁻采取四配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。
2. 第二个O²⁻位点：O²⁻采取四配位构型，与3个Li⁺和1个Ti⁴⁺原子成键。
3. 第三个O²⁻位点：O²⁻采取变形矩形跷跷板型配位构型，与4个Li⁺和1个Ti⁴⁺原子成键。
4. 第四个O²⁻位点：O²⁻采取变形矩形跷跷板型配位构型，与2个Li⁺和2个Ti⁴⁺原子成键。
5. 第五个O²⁻位点：O²⁻采取变形矩形跷跷板型配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。
6. 第六个O²⁻位点：O²⁻采取四配位构型，与4个Li⁺和1个Ti⁴⁺原子成键。
7. 第七个O²⁻位点：O²⁻采取变形矩形跷跷板型配位构型，与2个Li⁺和2个Ti⁴⁺原子成键。
8. 第八个O²⁻位点：O²⁻采取四配位构型，与3个Li⁺和1个Ti⁴⁺原子成键。
9. 第九个O²⁻位点：O²⁻采取五配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。
10. 第十个O²⁻位点：O²⁻采取变形矩形跷跷板型配位构型，与3个Li⁺和1个Ti⁴⁺原子成键。
11. 第十一个O²⁻位点：O²⁻采取四配位构型，与4个Li⁺和1个Ti⁴⁺原子成键。
12. 第十二个O²⁻位点：O²⁻采取四配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。
13. 第十三个O²⁻位点：O²⁻采取变形矩形跷跷板型配位构型，与2个Li⁺和2个Ti⁴⁺原子成键。
14. 第十四个O²⁻位点：O²⁻采取变形矩形跷跷板型配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。
15. 第十五个O²⁻位点：O²⁻采取变形矩形跷跷板型配位构型，与4个Li⁺和1个Ti⁴⁺原子成键。
16. 第十六个O²⁻位点：O²⁻采取变形矩形跷跷板型配位构型，与2个Li⁺和2个Ti⁴⁺原子成键。
17. 第十七个O²⁻位点：O²⁻采取四配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。
18. 第十八个O²⁻位点：O²⁻采取三配位构型，与4个Li⁺和1个Ti⁴⁺原子成键。
19. 第十九个O²⁻位点：O²⁻采取四配位构型，与3个Li⁺和1个Ti⁴⁺原子成键。
20. 第二十个O²⁻位点：O²⁻采取四配位构型，与4个Li⁺和2个Ti⁴⁺原子成键。
21. 第二十一个O²⁻位点：O²⁻采取四配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。
22. 第二十二个O²⁻位点：O²⁻采取四配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。
23. 第二十三个O²⁻位点：O²⁻采取四配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。
24. 第二十四个O²⁻位点：O²⁻采取五配位构型，与3个Li⁺和2个Ti⁴⁺原子成键。