Materials Data on LiFe2(BO3)2 by Materials Project

LiFe2(BO3)2 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.43 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.07 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LiO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.07 Å. There are four 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 1.38–1.41 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. In the third 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 1.36–1.41 Å. In the fourth 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 1.37–1.41 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom.

LiFe₂(BO₃)₂结晶于三斜晶系P1空间群。该晶体为三维骨架结构。存在两个非等价的Li⁺位点。在第一个Li⁺位点中，Li⁺采取四配位几何构型，与四个O²⁻原子成键，Li–O键的键长分布范围为1.93~2.05 Å（埃）。在第二个Li⁺位点中，Li⁺与五个O²⁻原子成键，形成畸变的LiO₅三角双锥结构，该结构与三个等价的FeO₅三角双锥共享顶角，并与两个FeO₅三角双锥共享棱边，Li–O键的键长分布范围为1.92~2.43 Å。存在四个非等价的Fe².⁵⁺位点。在第一个Fe².⁵⁺位点中，Fe².⁵⁺与五个O²⁻原子成键，形成边缘共享的FeO₅三角双锥结构，Fe–O键的键长分布范围为1.90~2.07 Å。在第二个Fe².⁵⁺位点中，Fe².⁵⁺与五个O²⁻原子成键，形成FeO₅三角双锥结构，该结构与一个LiO₅三角双锥共享一条棱边，并与两个FeO₅三角双锥共享棱边，Fe–O键的键长分布范围为2.00~2.21 Å。在第三个Fe².⁵⁺位点中，Fe².⁵⁺与五个O²⁻原子成键，形成FeO₅三角双锥结构，该结构与三个等价的LiO₅三角双锥共享顶角，并与两个FeO₅三角双锥共享棱边，Fe–O键的键长分布范围为2.02~2.21 Å。在第四个Fe².⁵⁺位点中，Fe².⁵⁺与五个O²⁻原子成键，形成FeO₅三角双锥结构，该结构与一个LiO₅三角双锥共享一条棱边，并与两个FeO₅三角双锥共享棱边，Fe–O键的键长分布范围为1.89~2.07 Å。存在四个非等价的B³⁺位点。在第一个B³⁺位点中，B³⁺采取平面三角形配位几何构型，与三个O²⁻原子成键，B–O键的键长分布范围为1.38~1.41 Å。在第二个B³⁺位点中，B³⁺采取平面三角形配位几何构型，与三个O²⁻原子成键，B–O键的键长分布范围为1.37~1.40 Å。在第三个B³⁺位点中，B³⁺采取平面三角形配位几何构型，与三个O²⁻原子成键，B–O键的键长分布范围为1.36~1.41 Å。在第四个B³⁺位点中，B³⁺采取平面三角形配位几何构型，与三个O²⁻原子成键，B–O键的键长分布范围为1.37~1.41 Å。存在十二个非等价的O²⁻位点。在第一个O²⁻位点中，O²⁻采取畸变的平面三角形构型，与两个Fe².⁵⁺和一个B³⁺原子成键。在第二个O²⁻位点中，O²⁻采取畸变的矩形跷跷板型几何构型，与一个Li⁺、两个Fe².⁵⁺和一个B³⁺原子成键。在第三个O²⁻位点中，O²⁻采取畸变的矩形跷跷板型几何构型，与一个Li⁺、两个Fe².⁵⁺和一个B³⁺原子成键。在第四个O²⁻位点中，O²⁻采取三配位几何构型，与两个Fe².⁵⁺和一个B³⁺原子成键。在第五个O²⁻位点中，O²⁻采取三配位几何构型，与一个Li⁺、一个Fe².⁵⁺和一个B³⁺原子成键。在第六个O²⁻位点中，O²⁻采取畸变的非共面三角几何构型，与一个Li⁺、一个Fe².⁵⁺和一个B³⁺原子成键。在第七个O²⁻位点中，O²⁻采取三配位几何构型，与一个Li⁺、一个Fe².⁵⁺和一个B³⁺原子成键。在第八个O²⁻位点中，O²⁻采取四配位几何构型，与两个Li⁺、一个Fe².⁵⁺和一个B³⁺原子成键。在第九个O²⁻位点中，O²⁻采取三配位几何构型，与两个Fe².⁵⁺和一个B³⁺原子成键。在第十个O²⁻位点中，O²⁻采取畸变的矩形跷跷板型几何构型，与一个Li⁺、两个Fe².⁵⁺和一个B³⁺原子成键。在第十一个O²⁻位点中，O²⁻采取畸变的矩形跷跷板型几何构型，与一个Li⁺、两个Fe².⁵⁺和一个B³⁺原子成键。在第十二个O²⁻位点中，O²⁻采取畸变的平面三角形构型，与两个Fe².⁵⁺和一个B³⁺原子成键。