Materials Data on Tm2(Ni5B3)3 by Materials Project

TmTm(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight thulium molecules and one Tm(Ni5B3)3 framework. In the Tm(Ni5B3)3 framework, Tm3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Tm–B bond distances ranging from 2.76–2.93 Å. There are ten inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.15 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.56 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.15 Å. In the fourth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.13 Å. In the fifth Ni+1.40+ site, Ni+1.40+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.33 Å) and four longer (2.50 Å) Ni–B bond lengths. In the sixth Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.01 Å) and two longer (2.14 Å) Ni–B bond lengths. In the seventh Ni+1.40+ site, Ni+1.40+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.56 Å. In the eighth Ni+1.40+ site, Ni+1.40+ is bonded in a see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.15 Å. In the ninth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.08 Å) Ni–B bond lengths. In the tenth Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.14–2.23 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.99 Å. In the second B3- site, B3- is bonded to seven Ni+1.40+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. The B–B bond length is 1.88 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.70 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom.

TmTm(Ni₅B₃)₃晶体属于正交晶系（orthorhombic）Cmce空间群。该结构为三维网状结构，包含8个铥分子与1个Tm(Ni₅B₃)₃骨架。在Tm(Ni₅B₃)₃骨架中，Tm³⁺以双配位几何与6个B³⁻原子成键，Tm-B键长分布范围为2.76~2.93 Å。存在10个不等价的Ni⁺1.40+位点：第一个Ni⁺1.40+位点中，Ni⁺1.40+以畸变矩形跷跷板型配位几何与4个B³⁻原子成键，Ni-B键长分布范围为1.96~2.15 Å；第二个Ni⁺1.40+位点中，Ni⁺1.40+以四配位几何与5个B³⁻原子成键，Ni-B键长分布范围为2.03~2.56 Å；第三个Ni⁺1.40+位点中，Ni⁺1.40+以五配位几何与5个B³⁻原子成键，Ni-B键长分布范围为2.07~2.15 Å；第四个Ni⁺1.40+位点中，Ni⁺1.40+以四配位几何与4个B³⁻原子成键，Ni-B键长分布范围为1.98~2.13 Å；第五个Ni⁺1.40+位点中，Ni⁺1.40+以八面体配位几何与6个B³⁻原子成键，存在2条较短的Ni-B键（2.33 Å）与4条较长的Ni-B键（2.50 Å）；第六个Ni⁺1.40+位点中，Ni⁺1.40+以平面正方形配位几何与4个B³⁻原子成键，存在2条较短的Ni-B键（2.01 Å）与2条较长的Ni-B键（2.14 Å）；第七个Ni⁺1.40+位点中，Ni⁺1.40+以畸变T型配位几何与4个B³⁻原子成键，Ni-B键长分布范围为2.05~2.56 Å；第八个Ni⁺1.40+位点中，Ni⁺1.40+以跷跷板型配位几何与4个B³⁻原子成键，Ni-B键长分布范围为2.02~2.15 Å；第九个Ni⁺1.40+位点中，Ni⁺1.40+以四配位几何与4个B³⁻原子成键，存在2条较短的Ni-B键（2.02 Å）与2条较长的Ni-B键（2.08 Å）；第十个Ni⁺1.40+位点中，Ni⁺1.40+以畸变矩形跷跷板型配位几何与4个B³⁻原子成键，Ni-B键长分布范围为2.14~2.23 Å。存在6个不等价的B³⁻位点：第一个B³⁻位点中，B³⁻以九配位几何与1个Tm³⁺、7个Ni⁺1.40+及1个B³⁻原子成键，B-B键长为1.99 Å；第二个B³⁻位点中，B³⁻与7个Ni⁺1.40+原子结合，形成共顶畸变BNi₇五角双锥结构；第三个B³⁻位点中，B³⁻以九配位几何与8个Ni⁺1.40+及1个B³⁻原子成键，B-B键长为1.88 Å；第四个B³⁻位点中，B³⁻以九配位几何与8个Ni⁺1.40+及1个B³⁻原子成键；第五个B³⁻位点中，B³⁻以九配位几何与1个Tm³⁺、7个Ni⁺1.40+及1个B³⁻原子成键，B-B键长为1.70 Å；第六个B³⁻位点中，B³⁻以九配位几何与1个Tm³⁺、7个Ni⁺1.40+及1个B³⁻原子成键。