Materials Data on Mg14ZrFe by Materials Project

Dataset · Wed May 17 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1653896· OSTI ID:1653896

Mg14ZrFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven 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 FeMg10Zr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent ZrMg10Fe2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with two equivalent FeMg10Zr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Zr, and two equivalent Fe atoms to form distorted MgMg8Zr2Fe2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent ZrMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Zr2 cuboctahedra, edges with ten MgMg8Zr2Fe2 cuboctahedra, faces with two equivalent ZrMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Zr2 cuboctahedra, and faces with fourteen MgMg8Zr2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.18 Å. There are one shorter (3.14 Å) and one longer (3.22 Å) Mg–Zr bond lengths. There are one shorter (3.09 Å) and one longer (3.27 Å) Mg–Fe bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Fe2 cuboctahedra, corners with four equivalent FeMg10Zr2 cuboctahedra, corners with ten MgMg8Zr2Fe2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.27 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Zr, and one Fe atom to form distorted MgMg10ZrFe cuboctahedra that share corners with fourteen MgMg11Zr cuboctahedra, edges with two equivalent ZrMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Zr2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one ZrMg10Fe2 cuboctahedra, a faceface with one FeMg10Zr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.29 Å. The Mg–Zr bond length is 3.06 Å. The Mg–Fe bond length is 3.01 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with fourteen MgMg11Zr cuboctahedra, edges with two equivalent ZrMg10Fe2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one ZrMg10Fe2 cuboctahedra, faces with three equivalent FeMg10Zr2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Zr bond length is 3.08 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Fe atom. The Mg–Fe bond length is 2.93 Å. Zr is bonded to ten Mg and two equivalent Fe atoms to form distorted ZrMg10Fe2 cuboctahedra that share corners with six equivalent ZrMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10Zr2 cuboctahedra, edges with sixteen MgMg11Zr cuboctahedra, faces with two equivalent FeMg10Zr2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Zr–Fe bond lengths are 3.09 Å. Fe is bonded to ten Mg and two equivalent Zr atoms to form FeMg10Zr2 cuboctahedra that share corners with six equivalent FeMg10Zr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent ZrMg10Fe2 cuboctahedra, edges with twelve MgMg8Zr2Fe2 cuboctahedra, faces with two equivalent ZrMg10Fe2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1653896
• Report Number(s): mp-1028010
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mg-Zr
Mg14ZrFe
crystal structure