Materials Data on Ca3MgNi14 by Materials Project

Ca3MgNi14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.88–3.26 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. The Ca–Mg bond length is 3.44 Å. There are a spread of Ca–Ni bond distances ranging from 2.88–3.24 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. All Ca–Mg bond lengths are 3.14 Å. There are a spread of Ca–Ni bond distances ranging from 2.87–2.99 Å. Mg is bonded in a 12-coordinate geometry to four Ca and twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.84–3.04 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four Ca, one Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the sixth Ni site, Ni is bonded to three Ca, two equivalent Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.50 Å. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiCa4Ni8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to three equivalent Ca, three equivalent Mg, and six Ni atoms to form NiCa3Mg3Ni6 cuboctahedra that share corners with twelve NiCa4MgNi7 cuboctahedra, edges with six equivalent NiCa3Mg3Ni6 cuboctahedra, and faces with eighteen NiCa4MgNi7 cuboctahedra.

Ca₃MgNi₁₄晶体属于三方晶系（trigonal）R3m空间群（space group），其结构为三维结构。该晶体存在三个不等价的Ca位点：第一个Ca位点中，Ca以六配位（6-coordinate）几何构型与18个Ni原子成键，Ca-Ni键长分布在2.88至3.26埃（Å）之间；第二个Ca位点中，Ca以六配位几何构型与1个Mg原子和18个Ni原子成键，Ca-Mg键长为3.44埃，Ca-Ni键长分布在2.88至3.24埃之间；第三个Ca位点中，Ca以十二配位（12-coordinate）几何构型与3个等价的Mg原子和12个Ni原子成键，所有Ca-Mg键长均为3.14埃，Ca-Ni键长分布在2.87至2.99埃之间。Mg以十二配位几何构型与4个Ca原子和12个Ni原子成键，Mg-Ni键长分布在2.84至3.04埃之间。此外，晶体存在八个不等价的Ni位点：第一个Ni位点中，Ni以十二配位几何构型与3个等价的Ca原子和6个Ni原子成键，存在3个较短的Ni-Ni键（2.44埃）和3个较长的Ni-Ni键（2.45埃）；第二个Ni位点中，Ni以十二配位几何构型与3个等价的Ca原子和6个Ni原子成键，存在3个较短的Ni-Ni键（2.43埃）和3个较长的Ni-Ni键（2.46埃）；第三个Ni位点中，Ni以十二配位几何构型与3个等价的Ca原子和6个Ni原子成键，所有Ni-Ni键长均为2.45埃；第四个Ni位点中，Ni以十二配位几何构型与3个等价的Ca原子和6个Ni原子成键，存在3个较短的Ni-Ni键（2.44埃）和3个较长的Ni-Ni键（2.46埃）；第五个Ni位点中，Ni与4个Ca原子、1个Mg原子和7个Ni原子成键，形成扭曲的边共享、面共享和角共享的NiCa₄MgNi₇立方八面体（cuboctahedra）混合结构，Ni-Ni键长分布在2.48至2.51埃之间；第六个Ni位点中，Ni与3个Ca原子、2个等价的Mg原子和7个Ni原子成键，形成扭曲的边共享、面共享和角共享的NiCa₃Mg₂Ni₇立方八面体混合结构，Ni-Ni键长分布在2.47至2.50埃之间；第七个Ni位点中，Ni与4个Ca原子和8个Ni原子成键，形成边共享、面共享和角共享的NiCa₄Ni₈立方八面体混合结构，存在2个较短的Ni-Ni键（2.49埃）和2个较长的Ni-Ni键（2.50埃）；第八个Ni位点中，Ni与3个等价的Ca原子、3个等价的Mg原子和6个Ni原子成键，形成NiCa₃Mg₃Ni₆立方八面体；这些立方八面体与12个NiCa₄MgNi₇立方八面体共享顶点，与6个等价的NiCa₃Mg₃Ni₆立方八面体共享边，与18个NiCa₄MgNi₇立方八面体共享面。