Materials Data on ErTiFe11C by Materials Project

ErTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Er–Ti bond length is 3.16 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.29 Å. Both Er–C bond lengths are 2.42 Å. Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.94 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. The Fe–C bond length is 1.88 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form distorted FeEr2TiFe9 cuboctahedra that share corners with ten equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with four equivalent FeEr2TiFe9 cuboctahedra, faces with six equivalent FeEr2TiFe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.97 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with eight equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with eight equivalent FeEr2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

ErTiFe₁₁C晶体属于正交晶系，空间群为Imm2。该结构为三维框架结构。铒原子采取畸变直线型配位模式，与1个钛原子、10个铁原子以及2个等价的碳原子成键。Er-Ti键长为3.16 Å；Er-Fe键长分布于3.06~3.29 Å区间；两条Er-C键长均为2.42 Å。钛原子采取配位数为1的配位构型，与1个铒原子和13个铁原子成键，Ti-Fe键长分布在2.37~2.94 Å范围内。该晶体存在6个不等价的铁原子位点。在第一个铁位点中，铁原子采取单键配位构型，与6个铁原子和1个碳原子成键，其中包含4条较短的Fe-Fe键（键长2.46 Å）与2条较长的Fe-Fe键（键长2.64 Å），Fe-C键长为1.89 Å。在第二个铁位点中，铁原子采取单键配位构型，与2个等价的钛原子、6个铁原子以及1个碳原子成键，其中包含4条较短的Fe-Fe键（键长2.48 Å）与2条较长的Fe-Fe键（键长2.66 Å），Fe-C键长为1.90 Å。在第三个铁位点中，铁原子采取单键配位构型，与1个钛原子、6个铁原子以及1个碳原子成键，Fe-Fe键长分布在2.44~2.69 Å范围内，Fe-C键长为1.88 Å。在第四个铁位点中，铁原子与2个等价的铒原子、1个钛原子以及9个铁原子成键，形成畸变的FeEr₂TiFe₉立方八面体结构；该结构分别与10个等价的FeEr₂TiFe₉立方八面体共享顶点、与2个等价的CEr₂Fe₄八面体共享顶点，与4个等价的FeEr₂TiFe₉立方八面体共享边，与6个等价的FeEr₂TiFe₉立方八面体共享面，同时与2个等价的CEr₂Fe₄八面体共享面。共顶八面体的倾斜角分布在67°~69°范围内，Fe-Fe键长分布在2.42~2.63 Å范围内。在第五个铁位点中，铁原子采取配位数为1的配位构型，与1个钛原子和8个铁原子成键，所有Fe-Fe键长均为2.97 Å。在第六个铁位点中，铁原子采取12配位构型，与1个铒原子、2个等价的钛原子以及11个铁原子成键，Fe-Fe键长为2.43 Å。碳原子与2个等价的铒原子以及4个铁原子成键，形成CEr₂Fe₄八面体结构；该结构分别与8个等价的FeEr₂TiFe₉立方八面体共享顶点、与2个等价的CEr₂Fe₄八面体共享顶点，与8个等价的FeEr₂TiFe₉立方八面体共享面，共顶八面体的倾斜角为2°。