Materials Data on CaMg14Mn by Materials Project

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

DOI:https://doi.org/10.17188/1672052· OSTI ID:1672052

CaMg14Mn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Mn atoms to form CaMg10Mn2 cuboctahedra that share corners with six equivalent CaMg10Mn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MnCa2Mg10 cuboctahedra, edges with sixteen MgCaMg10Mn cuboctahedra, faces with two equivalent MnCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.22–3.26 Å. Both Ca–Mn bond lengths are 3.20 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 MnCa2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCaMg10Mn cuboctahedra, faces with two equivalent CaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10Mn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCaMg10Mn cuboctahedra, faces with two equivalent MnCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Mn atoms to form distorted MgCa2Mg8Mn2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaMg10Mn2 cuboctahedra, edges with two equivalent MnCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg8Mn2 cuboctahedra, faces with two equivalent CaMg10Mn2 cuboctahedra, faces with two equivalent MnCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Mn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.28 Å. There are one shorter (3.12 Å) and one longer (3.33 Å) Mg–Mn bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10Mn2 cuboctahedra, corners with four equivalent MnCa2Mg10 cuboctahedra, corners with ten MgCa2Mg8Mn2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.27 Å. In the fifth Mg site, Mg is bonded to one Ca, ten Mg, and one Mn atom to form distorted MgCaMg10Mn cuboctahedra that share corners with eighteen MgCaMg10Mn cuboctahedra, edges with two equivalent CaMg10Mn2 cuboctahedra, edges with two equivalent MnCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaMg10Mn2 cuboctahedra, a faceface with one MnCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.30 Å. The Mg–Mn bond length is 3.16 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 eighteen MgCaMg10Mn cuboctahedra, edges with two equivalent CaMg10Mn2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaMg10Mn2 cuboctahedra, faces with three equivalent MnCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Mn atom to form distorted MgMg11Mn cuboctahedra that share corners with eighteen MgCaMg10Mn cuboctahedra, edges with two equivalent MnCa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one MnCa2Mg10 cuboctahedra, faces with three equivalent CaMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mn bond length is 3.12 Å. Mn is bonded to two equivalent Ca and ten Mg atoms to form MnCa2Mg10 cuboctahedra that share corners with six equivalent MnCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaMg10Mn2 cuboctahedra, edges with sixteen MgCaMg10Mn cuboctahedra, faces with two equivalent CaMg10Mn2 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: 1672052
• Report Number(s): mp-1028174
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mg-Mn
CaMg14Mn
crystal structure