Materials Data on Mg14MnBi by Materials Project

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

DOI:https://doi.org/10.17188/1672124· OSTI ID:1672124

Mg14MnBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eleven 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 BiMg10Mn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent MnMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Bi2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Bi atoms to form distorted MgMg8Mn2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Bi2 cuboctahedra, faces with two equivalent MnMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. There are one shorter (3.17 Å) and one longer (3.18 Å) Mg–Mn bond lengths. There are one shorter (3.16 Å) and one longer (3.19 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Mn2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Bi atoms to form distorted MgMg8Mn2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Bi2 cuboctahedra, faces with two equivalent MnMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. There are one shorter (3.17 Å) and one longer (3.18 Å) Mg–Mn bond lengths. There are one shorter (3.16 Å) and one longer (3.19 Å) Mg–Bi bond lengths. In the sixth Mg site, Mg is bonded to ten Mg, one Mn, and one Bi atom to form distorted MgMg10MnBi cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Bi2 cuboctahedra, a faceface with one BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.24 Å. The Mg–Mn bond length is 3.16 Å. The Mg–Bi bond length is 3.20 Å. In the seventh Mg site, Mg is bonded to ten Mg, one Mn, and one Bi atom to form distorted MgMg10MnBi cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Bi2 cuboctahedra, a faceface with one BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.24 Å. The Mg–Mn bond length is 3.16 Å. The Mg–Bi bond length is 3.20 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Mn atom to form MgMg11Mn cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one MnMg10Bi2 cuboctahedra, faces with three equivalent BiMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Mn bond length is 3.14 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one BiMg10Mn2 cuboctahedra, faces with three equivalent MnMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.21 Å. The Mg–Bi bond length is 3.21 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Mn2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. In the eleventh Mg site, Mg is bonded to ten Mg, one Mn, and one Bi atom to form distorted MgMg10MnBi cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Bi2 cuboctahedra, a faceface with one BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.18 Å. The Mg–Mn bond length is 3.16 Å. The Mg–Bi bond length is 3.20 Å. Mn is bonded to ten Mg and two equivalent Bi atoms to form MnMg10Bi2 cuboctahedra that share corners with six equivalent MnMg10Bi2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Bi2 cuboctahedra, faces with two equivalent BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mn–Bi bond lengths are 3.17 Å. Bi is bonded to ten Mg and two equivalent Mn atoms to form BiMg10Mn2 cuboctahedra that share corners with six equivalent BiMg10Mn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with sixteen MgMg8Mn2Bi2 cuboctahedra, faces with two equivalent MnMg10Bi2 cuboctahedra, and faces with eighteen 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: 1672124
• Report Number(s): mp-1028078
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Mg-Mn
Mg14MnBi
crystal structure