Materials Data on Li2Ti(BO3)2 by Materials Project

Li2Ti(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent TiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three equivalent LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.82–2.13 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Ti4+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom.

Li₂Ti(BO₃)₂ 结晶于三斜晶系P-1空间群，其结构为三维骨架结构。存在两个不等价的Li⁺晶位。在第一个Li⁺晶位中，Li⁺采取畸变跷跷板型配位，与四个O²⁻原子成键，Li-O键长分布范围为1.95~2.10 Å。在第二个Li⁺晶位中，Li⁺与四个O²⁻原子成键，形成畸变LiO₄三角锥，该三角锥与三个等价的TiO₅三角双锥共享顶点，Li-O键长分布范围为1.90~2.17 Å。Ti⁴+与五个O²⁻原子成键，形成畸变TiO₅三角双锥，该三角双锥与三个等价的LiO₄三角锥共享顶点，Ti-O键长分布范围为1.82~2.13 Å。存在两个不等价的B³+晶位。在第一个B³+晶位中，B³+采取平面三角形配位，与三个O²⁻原子成键，B-O键长分布范围为1.32~1.44 Å。在第二个B³+晶位中，B³+采取平面三角形配位，与三个O²⁻原子成键，B-O键长分布范围为1.37~1.40 Å。存在六个不等价的O²⁻晶位。在第一个O²⁻晶位中，O²⁻采取畸变平面三角形配位，分别与一个Li⁺、一个Ti⁴+和一个B³+原子成键。在第二个O²⁻晶位中，O²⁻采取畸变平面三角形配位，分别与一个Li⁺、一个Ti⁴+和一个B³+原子成键。在第三个O²⁻晶位中，O²⁻采取畸变跷跷板型配位，分别与两个等价的Li⁺、一个Ti⁴+和一个B³+原子成键。在第四个O²⁻晶位中，O²⁻采取平面三角形配位，分别与一个Li⁺、一个Ti⁴+和一个B³+原子成键。在第五个O²⁻晶位中，O²⁻采取畸变平面三角形配位，分别与两个Li⁺和一个B³+原子成键。在第六个O²⁻晶位中，O²⁻采取畸变平面三角形配位，分别与一个Li⁺、一个Ti⁴+和一个B³+原子成键。