Materials Data on TbAl3(BO3)4 by Materials Project

TbAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tb–O bond lengths are 2.35 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 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 is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.

TbAl₃(BO₃)₄ 具有方解石衍生结构，属三方晶系R32空间群，其晶体结构为三维骨架结构。三价铽离子(Tb³⁺)以六配位几何构型与六个等价的二价氧离子(O²⁻)成键，所有Tb–O键的键长均为2.35 Å。三价铝离子(Al³⁺)与六个二价氧离子键合，形成共棱连接的AlO₆八面体，Al–O键的键距分布在1.88~1.95 Å之间。体系中存在两个不等价的三价硼离子(B³⁺)配位位点：在第一个三价硼离子配位位点中，B³⁺以平面三角形配位几何与三个二价氧离子成键，其中包含两条较短的B–O键（键长1.38 Å）与一条较长的B–O键（键长1.39 Å）；在第二个三价硼离子配位位点中，B³⁺同样以平面三角形配位几何与三个等价的二价氧离子成键，所有B–O键的键长均为1.39 Å。体系中存在三个不等价的二价氧离子(O²⁻)配位位点：在第一个二价氧离子配位位点中，O²⁻以畸变平面三角形配位几何与两个等价的Al³⁺及一个B³⁺成键；在第二个二价氧离子配位位点中，O²⁻以三配位几何构型分别与一个Tb³⁺、一个Al³⁺及一个B³⁺成键；在第三个二价氧离子配位位点中，O²⁻以畸变平面三角形配位几何与两个等价的Al³⁺及一个B³⁺成键。