Materials Data on BaMg14Ti by Materials Project
BaMg14Ti is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ti atoms to form BaMg10Ti2 cuboctahedra that share corners with six equivalent BaMg10Ti2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent TiBa2Mg10 cuboctahedra, edges with sixteen MgBaMg10Ti cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.27–3.40 Å. Both Ba–Ti bond lengths are 3.28 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 BaMg10Ti2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgBaMg10Ti cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent TiBa2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgBaMg10Ti cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.33 Å. In the third Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Ti atoms to form distorted MgBa2Mg8Ti2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent BaMg10Ti2 cuboctahedra, edges with two equivalent TiBa2Mg10 cuboctahedra, edges with fourteen MgBa2Mg8Ti2 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with sixteen MgBa2Mg8Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.37 Å. There are one shorter (3.11 Å) and one longer (3.48 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BaMg10Ti2 cuboctahedra, corners with four equivalent TiBa2Mg10 cuboctahedra, corners with ten MgBa2Mg8Ti2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.35 Å. In the fifth Mg site, Mg is bonded to one Ba, ten Mg, and one Ti atom to form distorted MgBaMg10Ti cuboctahedra that share corners with eighteen MgBaMg10Ti cuboctahedra, edges with two equivalent BaMg10Ti2 cuboctahedra, edges with two equivalent TiBa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one BaMg10Ti2 cuboctahedra, a faceface with one TiBa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.44 Å. The Mg–Ti bond length is 3.25 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Ti atom to form distorted MgMg11Ti cuboctahedra that share corners with eighteen MgBaMg10Ti cuboctahedra, edges with two equivalent TiBa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one TiBa2Mg10 cuboctahedra, faces with three equivalent BaMg10Ti2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.28 Å. The Mg–Ti bond length is 3.20 Å. In the seventh Mg site, Mg is bonded to one Ba and eleven Mg atoms to form distorted MgBaMg11 cuboctahedra that share corners with eighteen MgBaMg10Ti cuboctahedra, edges with two equivalent BaMg10Ti2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one BaMg10Ti2 cuboctahedra, faces with three equivalent TiBa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Ti is bonded to two equivalent Ba and ten Mg atoms to form distorted TiBa2Mg10 cuboctahedra that share corners with six equivalent TiBa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent BaMg10Ti2 cuboctahedra, edges with sixteen MgBaMg10Ti cuboctahedra, faces with two equivalent BaMg10Ti2 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:
- 1673982
- Report Number(s):
- mp-1026488
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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