DOI: 10.17188/1652360
title: Materials Data on RbMg14Zr by Materials Project

description: RbMg14Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Zr atoms to form RbMg10Zr2 cuboctahedra that share corners with six equivalent RbMg10Zr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent ZrRb2Mg10 cuboctahedra, edges with eight MgRb2Mg8Zr2 cuboctahedra, faces with two equivalent ZrRb2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.28–3.37 Å. Both Rb–Zr bond lengths are 3.33 Å. There are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent RbMg10Zr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrRb2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrRb2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent RbMg10Zr2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.30 Å. In the third Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Zr atoms to form distorted MgRb2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent RbMg10Zr2 cuboctahedra, edges with two equivalent ZrRb2Mg10 cuboctahedra, edges with ten MgRb2Mg8Zr2 cuboctahedra, faces with two equivalent RbMg10Zr2 cuboctahedra, faces with two equivalent ZrRb2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.35 Å. There are one shorter (3.19 Å) and one longer (3.38 Å) Mg–Zr bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent RbMg10Zr2 cuboctahedra, corners with four equivalent ZrRb2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.36 Å. In the fifth Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Zr atoms to form distorted MgRb2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent RbMg10Zr2 cuboctahedra, edges with two equivalent ZrRb2Mg10 cuboctahedra, edges with ten MgRb2Mg8Zr2 cuboctahedra, faces with two equivalent RbMg10Zr2 cuboctahedra, faces with two equivalent ZrRb2Mg10 cuboctahedra, and faces with eight MgRb2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.34 Å. There are one shorter (3.19 Å) and one longer (3.38 Å) Mg–Zr bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent RbMg10Zr2 cuboctahedra, corners with four equivalent ZrRb2Mg10 cuboctahedra, corners with ten MgRb2Mg8Zr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.36 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Rb, ten Mg, and one Zr atom. The Mg–Rb bond length is 3.37 Å. There are a spread of Mg–Mg bond distances ranging from 3.12–3.49 Å. The Mg–Zr bond length is 3.25 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to one Rb, ten Mg, and one Zr atom. The Mg–Rb bond length is 3.37 Å. There are a spread of Mg–Mg bond distances ranging from 3.12–3.49 Å. The Mg–Zr bond length is 3.25 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one Rb, ten Mg, and one Zr atom. There are a spread of Mg–Mg bond distances ranging from 3.16–3.49 Å. The Mg–Zr bond length is 3.25 Å. In the tenth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with ten MgMg11Zr cuboctahedra, edges with two equivalent ZrRb2Mg10 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one ZrRb2Mg10 cuboctahedra, faces with three equivalent RbMg10Zr2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are one shorter (3.23 Å) and two longer (3.33 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.24 Å. In the eleventh Mg site, Mg is bonded to one Rb and eleven Mg atoms to form distorted MgRbMg11 cuboctahedra that share corners with ten MgMg11Zr cuboctahedra, edges with two equivalent RbMg10Zr2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one RbMg10Zr2 cuboctahedra, faces with three equivalent ZrRb2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Mg bond length is 3.41 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to one Rb, ten Mg, and one Zr atom. There are one shorter (3.14 Å) and one longer (3.29 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.25 Å. Zr is bonded to two equivalent Rb and ten Mg atoms to form distorted ZrRb2Mg10 cuboctahedra that share corners with six equivalent ZrRb2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent RbMg10Zr2 cuboctahedra, edges with eight MgRb2Mg8Zr2 cuboctahedra, faces with two equivalent RbMg10Zr2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.