Materials Data on ErMn3(FeSn2)3 by Materials Project

ErMn3(FeSn2)3 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Er is bonded to six equivalent Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve equivalent FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.15 Å. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.84 Å. Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.73 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Mn, and three equivalent Fe atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Mn and three equivalent Fe atoms.

ErMn3(FeSn2)3 以六方晶系P6mm空间群结晶。该晶体为三维结构。Er原子与6个等价的Fe原子及8个Sn原子配位，形成畸变的ErFe6Sn8型六方双锥(hexagonal bipyramids)多面体，该多面体与12个等价的FeEr2Fe4Sn6型立方八面体(cuboctahedra)共面，同时与6个等价的ErFe6Sn8型六方双锥多面体共面。Er–Fe键的键长均为3.53 Å。Er–Sn键的键长分布范围为3.02~3.15 Å。Mn原子采取12配位构型(12-coordinate geometry)，与6个Sn原子配位，Mn–Sn键的键长分布范围为2.73~2.84 Å。Fe原子与2个等价的Er原子、4个等价的Fe原子以及6个Sn原子配位，形成畸变的FeEr2Fe4Sn6型立方八面体多面体；该多面体分别与4个等价的FeEr2Fe4Sn6型立方八面体共顶角、与2个等价的FeEr2Fe4Sn6型立方八面体共边、与8个等价的FeEr2Fe4Sn6型立方八面体共面，同时与4个等价的ErFe6Sn8型六方双锥多面体共面。Fe–Fe键的键长均为2.73 Å。Fe–Sn键的键长分布范围为2.73~2.84 Å。该晶体存在4种不等价的Sn原子位点：在第一种Sn位点中，Sn原子采取8配位构型(8-coordinate geometry)，与1个Er原子、6个等价的Mn原子以及1个Sn原子配位，Sn–Sn键长为2.97 Å；在第二种Sn位点中，Sn原子采取8配位构型，与1个Er原子、6个等价的Fe原子以及1个Sn原子配位；在第三种Sn位点中，Sn原子采取12配位构型，与3个等价的Er原子、3个等价的Mn原子以及3个等价的Fe原子配位；在第四种Sn位点中，Sn原子采取6配位构型(6-coordinate geometry)，与3个等价的Mn原子以及3个等价的Fe原子配位。