Materials Data on Mg2B2AsIr5 by Materials Project

Mg2Ir5B2As crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.99 Å. There are a spread of Mg–Ir bond distances ranging from 2.79–2.97 Å. There are one shorter (2.69 Å) and two longer (2.88 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.99 Å. There are a spread of Mg–Ir bond distances ranging from 2.79–2.97 Å. There are one shorter (2.69 Å) and two longer (2.88 Å) Mg–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to four Mg, two equivalent B, and two equivalent As atoms. Both Ir–B bond lengths are 2.18 Å. Both Ir–As bond lengths are 2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. All B–Ir bond lengths are 2.18 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. Both B–Ir bond lengths are 2.24 Å. As is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

Mg₂Ir₅B₂As以四方晶系P4/mbm空间群结晶，其晶体结构为三维结构。体系中存在两个不等价的镁（Mg）位点。在第一类镁位点中，镁原子采用11配位构型，与两个等价的镁原子、十个铱（Ir）原子及三个硼（B）原子成键。Mg-Mg键长均为2.99 Å；Mg-Ir键距分布范围为2.79~2.97 Å；Mg-B键长包含一条2.69 Å的短键与两条2.88 Å的长键。在第二类镁位点中，镁原子同样采用11配位构型，与两个等价的镁原子、十个铱原子及三个硼原子成键，其Mg-Mg键长、Mg-Ir键距分布范围及Mg-B键长参数均与第一类镁位点一致。体系中存在两个不等价的铱（Ir）位点。在第一类铱位点中，铱原子以畸变体心立方配位构型与四个等价的镁原子及四个等价的硼原子成键，所有Ir-B键长均为2.24 Å。在第二类铱位点中，铱原子以2配位构型与四个镁原子、两个等价的硼原子及两个等价的砷（As）原子成键，Ir-B键长均为2.18 Å，Ir-As键长均为2.63 Å。体系中存在两个不等价的硼（B）位点。在第一类硼位点中，硼原子采用7配位构型，与三个镁原子及六个铱原子成键，所有B-Ir键长均为2.18 Å。在第二类硼位点中，硼原子采用7配位构型，与三个镁原子及六个铱原子成键，其B-Ir键长均为2.24 Å。砷原子以体心立方配位构型与八个等价的铱原子成键。