Materials Data on ZrMnGe2 by Materials Project

ZrMnGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.03 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing ZrGe7 pentagonal bipyramids. There are a spread of Zr–Ge bond distances ranging from 2.79–2.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.56 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.52–2.58 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Zr, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Mn, and one Ge atom. The Ge–Ge bond length is 2.56 Å.ZrMnGe₂以正交晶系（orthorhombic）Pbam空间群结晶。该结构为三维框架结构。体系中存在两个不等价锆位点。在第一个锆位点中，锆原子采取八配位几何构型，与八个锗原子成键，Zr-Ge键长分布区间为2.79~3.03埃（Å）。在第二个锆位点中，锆原子与七个锗原子成键，形成兼具畸变边共享与角共享特征的ZrGe₇五角双锥（pentagonal bipyramids）结构，Zr-Ge键长分布区间为2.79~2.94埃。 体系中存在两个不等价锰位点。在第一个锰位点中，锰原子采取六配位几何构型，与六个锗原子成键，Mn-Ge键长分布区间为2.46~2.56埃。在第二个锰位点中，锰原子采取十二配位几何构型，与六个锗原子成键，Mn-Ge键长分布区间为2.52~2.58埃。 体系中存在五个不等价锗位点。在第一个锗位点中，锗原子采取二配位几何构型，与六个锆原子、两个等价锰原子及一个锗原子成键，Ge-Ge键长为2.58埃。在第二个锗位点中，锗原子采取二配位几何构型，与四个等价锆原子、两个等价锰原子及一个锗原子成键，Ge-Ge键长为2.62埃。在第三个锗位点中，锗原子采取九配位几何构型，与五个锆原子和四个锰原子成键。在第四个锗位点中，锗原子采取六配位几何构型，与两个等价锆原子及四个锰原子成键。在第五个锗位点中，锗原子采取七配位几何构型，与三个锆原子、三个锰原子及一个锗原子成键，Ge-Ge键长为2.56埃。