Materials Data on CaMg14Fe by Materials Project

Dataset · Thu May 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1654257· OSTI ID:1654257

CaMg14Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Fe atoms to form CaMg10Fe2 cuboctahedra that share corners with six equivalent CaMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent FeCa2Mg10 cuboctahedra, edges with twelve MgCaMg10Fe cuboctahedra, faces with two equivalent FeCa2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.20–3.25 Å. Both Ca–Fe bond lengths are 3.21 Å. 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 FeCa2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with eighteen MgCaMg10Fe cuboctahedra, faces with two equivalent CaMg10Fe2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10Fe2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with fourteen MgCaMg10Fe cuboctahedra, faces with two equivalent FeCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.27 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.33 Å. There are one shorter (3.04 Å) and one longer (3.41 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 CaMg10Fe2 cuboctahedra, corners with four equivalent FeCa2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.32 Å. In the fifth Mg site, Mg is bonded to one Ca, ten Mg, and one Fe atom to form distorted MgCaMg10Fe cuboctahedra that share corners with fourteen MgCaMg10Fe cuboctahedra, edges with two equivalent CaMg10Fe2 cuboctahedra, edges with two equivalent FeCa2Mg10 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one CaMg10Fe2 cuboctahedra, a faceface with one FeCa2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. The Mg–Fe bond length is 3.09 Å. In the sixth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with fourteen MgCaMg10Fe cuboctahedra, edges with two equivalent CaMg10Fe2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one CaMg10Fe2 cuboctahedra, faces with three equivalent FeCa2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 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 3.05 Å. Fe is bonded to two equivalent Ca and ten Mg atoms to form FeCa2Mg10 cuboctahedra that share corners with six equivalent FeCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaMg10Fe2 cuboctahedra, edges with eight equivalent MgCaMg10Fe cuboctahedra, faces with two equivalent CaMg10Fe2 cuboctahedra, and faces with twelve 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: 1654257
• Report Number(s): mp-1028200
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Fe-Mg
CaMg14Fe
crystal structure