Materials Data on Ce3Ti6Fe23 by Materials Project

Ce3Ti6Fe23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Ti and seventeen Fe atoms. The Ce–Ti bond length is 3.16 Å. There are a spread of Ce–Fe bond distances ranging from 2.96–3.38 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four Ti and sixteen Fe atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Ce–Ti bond lengths. There are a spread of Ce–Fe bond distances ranging from 3.03–3.33 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Ce, one Ti, and ten Fe atoms. The Ti–Ti bond length is 2.66 Å. There are a spread of Ti–Fe bond distances ranging from 2.61–2.84 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to one Ce, one Ti, and eight Fe atoms. The Ti–Ti bond length is 2.67 Å. There are a spread of Ti–Fe bond distances ranging from 2.60–2.78 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to one Ce, one Ti, and ten Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.56–2.86 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, two Ti, and eight Fe atoms to form distorted FeCe2Ti2Fe8 cuboctahedra that share corners with fifteen FeCe2Ti2Fe8 cuboctahedra, edges with two FeCe3TiFe8 cuboctahedra, and faces with thirteen FeCe2Ti2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Ce, three Ti, and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.49 Å. In the fourth Fe site, Fe is bonded to two Ce, four Ti, and six Fe atoms to form distorted FeCe2Ti4Fe6 cuboctahedra that share corners with eighteen FeCe2Ti2Fe8 cuboctahedra, edges with four FeCe3TiFe8 cuboctahedra, and faces with seven FeCe2Ti2Fe8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Ce, three Ti, and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.73 Å. In the sixth Fe site, Fe is bonded to three equivalent Ce, one Ti, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3TiFe8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to three Ce, one Ti, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3TiFe8 cuboctahedra. In the eighth Fe site, Fe is bonded to two equivalent Ce, four Ti, and six Fe atoms to form distorted FeCe2Ti4Fe6 cuboctahedra that share corners with twelve FeCe2Ti2Fe8 cuboctahedra, edges with four FeCe3TiFe8 cuboctahedra, and faces with eight FeCe2Ti2Fe8 cuboctahedra.

Ce₃Ti₆Fe₂₃结晶于单斜晶系C2/m空间群（monoclinic C2/m space group），其结构为三维骨架结构。存在两个非等价的Ce位点。在第一个Ce位点中，Ce以1配位几何与1个Ti和17个Fe原子成键，Ce-Ti键长为3.16 埃（Å），Ce-Fe键距分布范围为2.96~3.38 埃。在第二个Ce位点中，Ce以12配位几何与4个Ti和16个Fe原子成键，存在2条较短的Ce-Ti键（键长2.99 埃）与2条较长的Ce-Ti键（键长3.01 埃），Ce-Fe键距分布范围为3.03~3.33 埃。
存在三个非等价的Ti位点。在第一个Ti位点中，Ti以12配位几何与1个Ce、1个Ti和10个Fe原子成键，Ti-Ti键长为2.66 埃，Ti-Fe键距分布范围为2.61~2.84 埃。在第二个Ti位点中，Ti以10配位几何与1个Ce、1个Ti和8个Fe原子成键，Ti-Ti键长为2.67 埃，Ti-Fe键距分布范围为2.60~2.78 埃。在第三个Ti位点中，Ti以12配位几何与1个Ce、1个Ti和10个Fe原子成键，Ti-Fe键距分布范围为2.56~2.86 埃。
存在八个非等价的Fe位点。在第一个Fe位点中，Fe与2个等价的Ce、2个Ti和8个Fe原子成键，形成畸变的FeCe₂Ti₂Fe₈立方八面体配位多面体，该多面体与15个FeCe₂Ti₂Fe₈立方八面体共享顶点、与2个FeCe₃TiFe₈立方八面体共享棱、与13个FeCe₂Ti₂Fe₈立方八面体共享面，Fe-Fe键距分布范围为2.46~2.67 埃。在第二个Fe位点中，Fe以12配位几何与2个Ce、3个Ti和7个Fe原子成键，Fe-Fe键距分布范围为2.42~2.49 埃。在第三个Fe位点中，Fe以2配位几何与2个等价的Ti和8个Fe原子成键，所有Fe-Fe键长均为2.49 埃。在第四个Fe位点中，Fe与2个Ce、4个Ti和6个Fe原子成键，形成畸变的FeCe₂Ti₄Fe₆立方八面体配位多面体，该多面体与18个FeCe₂Ti₂Fe₈立方八面体共享顶点、与4个FeCe₃TiFe₈立方八面体共享棱、与7个FeCe₂Ti₂Fe₈立方八面体共享面，存在2条较短的Fe-Fe键（键长2.49 埃）与2条较长的Fe-Fe键（键长2.69 埃）。在第五个Fe位点中，Fe以12配位几何与2个Ce、3个Ti和7个Fe原子成键，Fe-Fe键距分布范围为2.53~2.73 埃。在第六个Fe位点中，Fe与3个等价的Ce、1个Ti和8个Fe原子成键，形成畸变的、兼具面、棱和顶点共享的FeCe₃TiFe₈立方八面体配位多面体，存在1条较短的Fe-Fe键（键长2.43 埃）与1条较长的Fe-Fe键（键长2.48 埃）。在第七个Fe位点中，Fe与3个Ce、1个Ti和8个Fe原子成键，形成畸变的、兼具面、棱和顶点共享的FeCe₃TiFe₈立方八面体配位多面体。在第八个Fe位点中，Fe与2个等价的Ce、4个Ti和6个Fe原子成键，形成畸变的FeCe₂Ti₄Fe₆立方八面体配位多面体，该多面体与12个FeCe₂Ti₂Fe₈立方八面体共享顶点、与4个FeCe₃TiFe₈立方八面体共享棱、与8个FeCe₂Ti₂Fe₈立方八面体共享面。