Materials Data on NaMg6Zr by Materials Project

Abstract

NaMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgNa2Mg8Zr2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.20–3.36 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.26 Å. There are one shorter (3.19 Å) and one longer (3.21 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.34 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form MgNa2Mg8Zr2 cuboctahedra that share corners with twelve MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.16 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Mg8Zr2 cuboctahedra.