Materials Data on SrMg6Zr by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1723376· OSTI ID:1723376

SrMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Zr2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.29–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Zr atoms to form distorted MgSr2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Zr2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.35 Å. There are one shorter (3.28 Å) and one longer (3.31 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.23 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.20 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Zr2 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: 1723376
• Report Number(s): mp-1022494
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Sr-Zr
SrMg6Zr
crystal structure