Materials Data on CaMg14Zr by Materials Project
CaMg14Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Zr atoms to form CaMg10Zr2 cuboctahedra that share corners with six equivalent CaMg10Zr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.23–3.27 Å. Both Ca–Zr bond lengths are 3.29 Å. 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 ZrCa2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaMg10Zr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10Zr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent ZrCa2Mg10 cuboctahedra, and faces with eighteen 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 to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg10Zr2 cuboctahedra, faces with two equivalent ZrCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.32 Å. There are one shorter (3.17 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10Zr2 cuboctahedra, corners with four equivalent ZrCa2Mg10 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 3.14–3.31 Å. In the fifth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg10Zr2 cuboctahedra, faces with two equivalent ZrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.32 Å. There are one shorter (3.17 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10Zr2 cuboctahedra, corners with four equivalent ZrCa2Mg10 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 3.14–3.31 Å. In the seventh Mg site, Mg is bonded to one Ca, ten Mg, and one Zr atom to form distorted MgCaMg10Zr cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaMg10Zr2 cuboctahedra, a faceface with one ZrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Ca bond length is 3.26 Å. There are a spread of Mg–Mg bond distances ranging from 3.14–3.39 Å. The Mg–Zr bond length is 3.19 Å. In the eighth Mg site, Mg is bonded to one Ca, ten Mg, and one Zr atom to form distorted MgCaMg10Zr cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaMg10Zr2 cuboctahedra, a faceface with one ZrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.39 Å. The Mg–Zr bond length is 3.19 Å. In the ninth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaMg10Zr2 cuboctahedra, faces with three equivalent ZrCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are one shorter (3.19 Å) and two longer (3.29 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one ZrCa2Mg10 cuboctahedra, faces with three equivalent CaMg10Zr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.30 Å. The Mg–Zr bond length is 3.20 Å. In the eleventh Mg site, Mg is bonded to one Ca, ten Mg, and one Zr atom to form distorted MgCaMg10Zr cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaMg10Zr2 cuboctahedra, a faceface with one ZrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Ca bond length is 3.26 Å. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. The Mg–Zr bond length is 3.19 Å. Zr is bonded to two equivalent Ca and ten Mg atoms to form ZrCa2Mg10 cuboctahedra that share corners with six equivalent ZrCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg10Zr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1672079
- Report Number(s):
- mp-1028168
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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