Materials Data on MgCd by Materials Project

Dataset · Wed May 31 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1652909· OSTI ID:1652909

MgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with nine MgMg5Cd7 cuboctahedra, corners with nine equivalent CdMg8Cd4 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. In the second Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with nine MgMg5Cd7 cuboctahedra, corners with nine equivalent CdMg8Cd4 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg8Cd4 cuboctahedra. There are two shorter (3.14 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. In the third Mg site, Mg is bonded to four Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with eighteen CdMg7Cd5 cuboctahedra, edges with four equivalent CdMg8Cd4 cuboctahedra, edges with fourteen MgMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg8Cd4 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Cd bond distances ranging from 3.03–3.21 Å. In the fourth Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with nine MgMg5Cd7 cuboctahedra, corners with nine equivalent CdMg8Cd4 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg8Cd4 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. In the fifth Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with nine MgMg5Cd7 cuboctahedra, corners with nine equivalent CdMg8Cd4 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg8Cd4 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with eighteen MgMg5Cd7 cuboctahedra, edges with four equivalent MgMg4Cd8 cuboctahedra, edges with fourteen CdMg8Cd4 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg8Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with nine equivalent MgMg4Cd8 cuboctahedra, corners with nine CdMg7Cd5 cuboctahedra, edges with eight MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with nine CdMg8Cd4 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.22 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with nine equivalent MgMg4Cd8 cuboctahedra, corners with nine CdMg7Cd5 cuboctahedra, edges with eight MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with nine CdMg8Cd4 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.22 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with nine equivalent MgMg4Cd8 cuboctahedra, corners with nine CdMg7Cd5 cuboctahedra, edges with eight MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with nine CdMg8Cd4 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. Both Cd–Cd bond lengths are 3.12 Å.

• 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: 1652909
• Report Number(s): mp-1039186
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Mg
MgCd
crystal structure