Materials Data on Y2Ga3(Fe7C)2 by Materials Project

Y2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 3.10–3.36 Å. There are two shorter (3.36 Å) and one longer (3.43 Å) Y–Ga bond lengths. Both Y–C bond lengths are 2.54 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Y, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. There are two shorter (2.69 Å) and one longer (2.70 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Y, seven Fe, and two equivalent Ga atoms to form FeY3Ga2Fe7 cuboctahedra that share corners with four equivalent FeY3Ga2Fe7 cuboctahedra, corners with five GaY2Fe10 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, an edgeedge with one FeY3Ga2Fe7 cuboctahedra, edges with three GaY2Fe10 cuboctahedra, a faceface with one FeY3Ga2Fe7 cuboctahedra, faces with three GaY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.55–2.66 Å. Both Fe–Ga bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.62 Å. Both Fe–Ga bond lengths are 2.53 Å. The Fe–C bond length is 1.94 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.54 Å. Both Fe–Ga bond lengths are 2.49 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. Both Fe–Ga bond lengths are 2.48 Å. The Fe–C bond length is 1.88 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Y and ten Fe atoms to form distorted GaY2Fe10 cuboctahedra that share corners with four equivalent GaY2Fe10 cuboctahedra, corners with six equivalent FeY3Ga2Fe7 cuboctahedra, edges with two equivalent FeY3Ga2Fe7 cuboctahedra, faces with two equivalent FeY3Ga2Fe7 cuboctahedra, faces with four equivalent GaY2Fe10 cuboctahedra, and faces with four equivalent CY2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Y and ten Fe atoms to form distorted GaY2Fe10 cuboctahedra that share corners with two equivalent FeY3Ga2Fe7 cuboctahedra, corners with four GaY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with two equivalent FeY3Ga2Fe7 cuboctahedra, faces with two equivalent FeY3Ga2Fe7 cuboctahedra, faces with four GaY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with two equivalent GaY2Fe10 cuboctahedra, corners with four equivalent FeY3Ga2Fe7 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, faces with two equivalent FeY3Ga2Fe7 cuboctahedra, and faces with four GaY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

Y₂Ga₃(Fe₇C)₂结晶于单斜晶系C2/m空间群。该晶体结构为三维框架结构。Y原子以畸变的120°弯曲配位环境，与6个Fe原子、3个Ga原子以及2个等价的C原子成键。Y-Fe键的键长分布范围为3.10~3.36 Å。Y-Ga键存在2条较短键长（3.36 Å）与1条较长键长（3.43 Å）。两条Y-C键的键长均为2.54 Å。

晶体中存在5个不等价的Fe位点：
在第一个Fe位点中，Fe原子以1配位几何与1个Y原子、10个Fe原子以及3个Ga原子成键。Fe-Fe键的键长分布范围为2.36~2.79 Å；Fe-Ga键存在2条较短键长（2.69 Å）与1条较长键长（2.70 Å）。
在第二个Fe位点中，Fe原子与3个等价Y原子、7个Fe原子以及2个等价Ga原子成键，形成FeY₃Ga₂Fe₇立方八面体。该多面体与4个等价的FeY₃Ga₂Fe₇立方八面体共角、与5个GaY₂Fe₁₀立方八面体共角、与4个等价的CY₂Fe₄八面体共角；与1个FeY₃Ga₂Fe₇立方八面体共边、与3个GaY₂Fe₁₀立方八面体共边；与1个FeY₃Ga₂Fe₇立方八面体共面、与3个GaY₂Fe₁₀立方八面体共面、与2个等价的CY₂Fe₄八面体共面。共角八面体的倾斜角范围为63°~69°。该位点Fe-Fe键的键长分布范围为2.55~2.66 Å，两条Fe-Ga键的键长均为2.52 Å。
在第三个Fe位点中，Fe原子以单键配位几何与3个Fe原子、2个Ga原子以及1个C原子成键。Fe-Fe键长为2.62 Å，两条Fe-Ga键长均为2.53 Å，Fe-C键长为1.94 Å。
在第四个Fe位点中，Fe原子以12配位几何与2个等价Y原子、8个Fe原子以及2个等价Ga原子成键。两条Fe-Fe键长均为2.54 Å，两条Fe-Ga键长均为2.49 Å。
在第五个Fe位点中，Fe原子以单键配位几何与4个Fe原子、2个Ga原子以及1个C原子成键。两条Fe-Ga键长均为2.48 Å，Fe-C键长为1.88 Å。

晶体中存在2个不等价的Ga位点：
在第一个Ga位点中，Ga原子与2个等价Y原子以及10个Fe原子成键，形成畸变的GaY₂Fe₁₀立方八面体。该多面体与4个等价的GaY₂Fe₁₀立方八面体共角、与6个等价的FeY₃Ga₂Fe₇立方八面体共角、与2个等价的FeY₃Ga₂Fe₇立方八面体共边、与2个等价的FeY₃Ga₂Fe₇立方八面体共面、与4个等价的GaY₂Fe₁₀立方八面体共面、与4个等价的CY₂Fe₄八面体共面。
在第二个Ga位点中，Ga原子与2个等价Y原子以及10个Fe原子成键，形成畸变的GaY₂Fe₁₀立方八面体。该多面体与2个等价的FeY₃Ga₂Fe₇立方八面体共角、与4个GaY₂Fe₁₀立方八面体共角、与2个等价的CY₂Fe₄八面体共角、与2个等价的FeY₃Ga₂Fe₇立方八面体共边、与2个等价的FeY₃Ga₂Fe₇立方八面体共面、与4个GaY₂Fe₁₀立方八面体共面、与2个等价的CY₂Fe₄八面体共面。共角八面体的倾斜角为45°。

C原子与2个等价Y原子以及4个Fe原子成键，形成CY₂Fe₄八面体。该八面体与2个等价的GaY₂Fe₁₀立方八面体共角、与4个等价的FeY₃Ga₂Fe₇立方八面体共角、与2个等价的CY₂Fe₄八面体共角、与2个等价的FeY₃Ga₂Fe₇立方八面体共面、与4个GaY₂Fe₁₀立方八面体共面。共角八面体的倾斜角为62°。