Materials Data on Mg14FeSi by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1751703· OSTI ID:1751703

Mg14FeSi 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 SiMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.25 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.26 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Si atoms to form distorted MgMg8Fe2Si2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with eight MgMg8Fe2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.12 Å. There are one shorter (3.02 Å) and one longer (3.17 Å) Mg–Fe bond lengths. There are one shorter (2.99 Å) and one longer (3.20 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with four equivalent SiMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Si2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, one Fe, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.02–3.18 Å. The Mg–Fe bond length is 2.91 Å. The Mg–Si bond length is 2.93 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Fe atom to form distorted MgMg11Fe cuboctahedra that share corners with ten MgMg11Fe cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one FeMg10Si2 cuboctahedra, faces with three equivalent SiMg10Fe2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 3.01 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with ten MgMg11Fe cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one SiMg10Fe2 cuboctahedra, faces with three equivalent FeMg10Si2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Si bond length is 3.03 Å. Fe is bonded to ten Mg and two equivalent Si atoms to form distorted FeMg10Si2 cuboctahedra that share corners with six equivalent FeMg10Si2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with eight MgMg11Fe cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. Both Fe–Si bond lengths are 3.11 Å. Si is bonded to ten Mg and two equivalent Fe atoms to form distorted SiMg10Fe2 cuboctahedra that share corners with six equivalent SiMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with eight MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, and faces with fourteen 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: 1751703
• Report Number(s): mp-1099083
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mg-Si
Mg14FeSi
crystal structure