Materials Data on ZrMnGa by Materials Project

Abstract

ZrMnGa is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ga atoms. There are three shorter (3.15 Å) and one longer (3.25 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–3.04 Å. There are a spread of Zr–Ga bond distances ranging from 3.00–3.06 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are one shorter (2.98 Å) and two longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. All Zr–Zr bond lengths are 3.15 Å. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ga atoms. Both Zr–Zr bond lengths are 3.15 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–3.04 Å. There are a spread of Zr–Ga bond distances ranging from 3.00–3.06 Å. In the fifth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are one shorter (2.98 Å) and one longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the sixth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Ga atoms to form distorted MnZr6Ga6 cuboctahedra that share corners with four equivalent MnZr6Ga6 cuboctahedra, corners with four equivalent GaZr6Mn4Ga2 cuboctahedra, edges with two equivalent MnZr6Ga6 cuboctahedra, and faces with fourteen GaZr6Mn4Ga2 cuboctahedra. There are a spread of Mn–Ga bond distances ranging from 2.50–2.66 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Zr, four Mn, and two equivalent Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.26–2.88 Å. Both Mn–Ga bond lengths are 2.56 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Zr, four equivalent Mn, and two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six Zr, four Mn, and two equivalent Ga atoms to form distorted GaZr6Mn4Ga2 cuboctahedra that share corners with two equivalent MnZr6Ga6 cuboctahedra, corners with four equivalent GaZr6Mn2Ga4 cuboctahedra, edges with six equivalent GaZr6Mn4Ga2 cuboctahedra, faces with three equivalent MnZr6Ga6 cuboctahedra, and faces with eight GaZr6Mn4Ga2 cuboctahedra. Both Ga–Ga bond lengths are 2.75 Å. In the second Ga site, Ga is bonded to six Zr, two equivalent Mn, and four Ga atoms to form distorted GaZr6Mn2Ga4 cuboctahedra that share corners with eight GaZr6Mn4Ga2 cuboctahedra, edges with two equivalent GaZr6Mn2Ga4 cuboctahedra, faces with four equivalent MnZr6Ga6 cuboctahedra, and faces with ten GaZr6Mn4Ga2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.64 Å) Ga–Ga bond lengths.