Materials Data on CsMg14Zr by Materials Project
CsMg14Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Zr atoms to form CsMg10Zr2 cuboctahedra that share corners with six equivalent CsMg10Zr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent ZrCs2Mg10 cuboctahedra, edges with eight MgCs2Mg8Zr2 cuboctahedra, faces with two equivalent ZrCs2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.28–3.44 Å. Both Cs–Zr bond lengths are 3.34 Å. There are thirteen 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 CsMg10Zr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrCs2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.34 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrCs2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent CsMg10Zr2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.30 Å. In the third Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Zr atoms to form distorted MgCs2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CsMg10Zr2 cuboctahedra, edges with two equivalent ZrCs2Mg10 cuboctahedra, edges with ten MgCs2Mg8Zr2 cuboctahedra, faces with two equivalent CsMg10Zr2 cuboctahedra, faces with two equivalent ZrCs2Mg10 cuboctahedra, and faces with eight MgCs2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.39 Å. There are one shorter (3.19 Å) and one longer (3.39 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 CsMg10Zr2 cuboctahedra, corners with four equivalent ZrCs2Mg10 cuboctahedra, corners with ten MgCs2Mg8Zr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.38 Å. In the fifth Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Zr atoms to form distorted MgCs2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CsMg10Zr2 cuboctahedra, edges with two equivalent ZrCs2Mg10 cuboctahedra, edges with ten MgCs2Mg8Zr2 cuboctahedra, faces with two equivalent CsMg10Zr2 cuboctahedra, faces with two equivalent ZrCs2Mg10 cuboctahedra, and faces with eight MgCs2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.39 Å. There are one shorter (3.19 Å) and one longer (3.39 Å) Mg–Zr bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Cs, ten Mg, and one Zr atom. The Mg–Cs bond length is 3.43 Å. There are a spread of Mg–Mg bond distances ranging from 3.12–3.53 Å. The Mg–Zr bond length is 3.29 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Cs, ten Mg, and one Zr atom. The Mg–Cs bond length is 3.43 Å. There are a spread of Mg–Mg bond distances ranging from 3.12–3.53 Å. The Mg–Zr bond length is 3.29 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to one Cs, ten Mg, and one Zr atom. There are a spread of Mg–Mg bond distances ranging from 3.14–3.53 Å. The Mg–Zr bond length is 3.29 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with ten MgMg11Zr cuboctahedra, edges with two equivalent ZrCs2Mg10 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one ZrCs2Mg10 cuboctahedra, faces with three equivalent CsMg10Zr2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. The Mg–Zr bond length is 3.26 Å. In the tenth Mg site, Mg is bonded to one Cs and eleven Mg atoms to form distorted MgCsMg11 cuboctahedra that share corners with ten MgMg11Zr cuboctahedra, edges with two equivalent CsMg10Zr2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one CsMg10Zr2 cuboctahedra, faces with three equivalent ZrCs2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are one shorter (3.10 Å) and one longer (3.43 Å) Mg–Mg bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CsMg10Zr2 cuboctahedra, corners with four equivalent ZrCs2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.38 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CsMg10Zr2 cuboctahedra, corners with four equivalent ZrCs2Mg10 cuboctahedra, corners with ten MgCs2Mg8Zr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. In the thirteenth Mg site, Mg is bonded in a 12-coordinate geometry to one Cs, ten Mg, and one Zr atom. The Mg–Mg bond length is 3.34 Å. The Mg–Zr bond length is 3.29 Å. Zr is bonded to two equivalent Cs and ten Mg atoms to form distorted ZrCs2Mg10 cuboctahedra that share corners with six equivalent ZrCs2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CsMg10Zr2 cuboctahedra, edges with eight MgCs2Mg8Zr2 cuboctahedra, faces with two equivalent CsMg10Zr2 cuboctahedra, and faces with fourteen 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:
- 1655916
- Report Number(s):
- mp-1027873
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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