Materials Data on KMg14Zr by Materials Project
KMg14Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Zr atoms to form KMg10Zr2 cuboctahedra that share corners with six equivalent KMg10Zr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent ZrK2Mg10 cuboctahedra, edges with eight MgK2Mg8Zr2 cuboctahedra, faces with two equivalent ZrK2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.27–3.33 Å. Both K–Zr bond lengths are 3.33 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 KMg10Zr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrK2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.33 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrK2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent KMg10Zr2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. In the third Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Zr atoms to form distorted MgK2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent KMg10Zr2 cuboctahedra, edges with two equivalent ZrK2Mg10 cuboctahedra, edges with ten MgK2Mg8Zr2 cuboctahedra, faces with two equivalent KMg10Zr2 cuboctahedra, faces with two equivalent ZrK2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.36 Å. There are one shorter (3.20 Å) and one longer (3.37 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 KMg10Zr2 cuboctahedra, corners with four equivalent ZrK2Mg10 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 3.12–3.35 Å. In the fifth Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Zr atoms to form distorted MgK2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent KMg10Zr2 cuboctahedra, edges with two equivalent ZrK2Mg10 cuboctahedra, edges with ten MgK2Mg8Zr2 cuboctahedra, faces with two equivalent KMg10Zr2 cuboctahedra, faces with two equivalent ZrK2Mg10 cuboctahedra, and faces with eight MgK2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.30 Å. There are one shorter (3.20 Å) and one longer (3.37 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 KMg10Zr2 cuboctahedra, corners with four equivalent ZrK2Mg10 cuboctahedra, corners with ten MgK2Mg8Zr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one K, ten Mg, and one Zr atom. The Mg–K bond length is 3.33 Å. There are a spread of Mg–Mg bond distances ranging from 3.13–3.47 Å. The Mg–Zr bond length is 3.23 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to one K, ten Mg, and one Zr atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.47 Å. The Mg–Zr bond length is 3.23 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one K, ten Mg, and one Zr atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.39 Å. The Mg–Zr bond length is 3.23 Å. In the tenth 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 ZrK2Mg10 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one ZrK2Mg10 cuboctahedra, faces with three equivalent KMg10Zr2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are one shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.21 Å. In the eleventh Mg site, Mg is bonded to one K and eleven Mg atoms to form distorted MgKMg11 cuboctahedra that share corners with ten MgMg11Zr cuboctahedra, edges with two equivalent KMg10Zr2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one KMg10Zr2 cuboctahedra, faces with three equivalent ZrK2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Mg bond length is 3.12 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Zr2 cuboctahedra, corners with four equivalent ZrK2Mg10 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 3.12–3.25 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Zr2 cuboctahedra, corners with four equivalent ZrK2Mg10 cuboctahedra, corners with ten MgK2Mg8Zr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.15 Å. Zr is bonded to two equivalent K and ten Mg atoms to form distorted ZrK2Mg10 cuboctahedra that share corners with six equivalent ZrK2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent KMg10Zr2 cuboctahedra, edges with eight MgK2Mg8Zr2 cuboctahedra, faces with two equivalent KMg10Zr2 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:
- 1654567
- Report Number(s):
- mp-1027943
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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