Materials Data on CaYMg14 by Materials Project

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

DOI:https://doi.org/10.17188/1672025· OSTI ID:1672025

CaMg14Y crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, corners with twelve equivalent MgY2Mg10 cuboctahedra, edges with eighteen MgCaYMg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.31 Å) Ca–Mg bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCaYMg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgY2Mg10 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with sixteen MgCaYMg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.37 Å. Both Mg–Y bond lengths are 3.31 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. In the fourth Mg site, Mg is bonded to one Ca, ten Mg, and one Y atom to form distorted MgCaYMg10 cuboctahedra that share corners with eighteen MgCaYMg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with fourteen MgCa2Mg10 cuboctahedra, a faceface with one CaMg12 cuboctahedra, a faceface with one YMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. The Mg–Y bond length is 3.25 Å. In the fifth Mg site, Mg is bonded to one Ca, ten Mg, and one Y atom to form distorted MgCaYMg10 cuboctahedra that share corners with eighteen MgCaYMg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, a faceface with one CaMg12 cuboctahedra, a faceface with one YMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.31 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.25 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCaYMg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, faces with three equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Mg10 cuboctahedra. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve MgCa2Mg10 cuboctahedra, edges with eighteen MgCaYMg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgY2Mg10 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: 1672025
• Report Number(s): mp-1028156
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mg-Y
CaYMg14
crystal structure