U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg14ZrCo by Materials Project
Abstract
Mg14ZrCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. 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 six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrMg10Co2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.24 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg, two equivalent Zr, and one Co atom. Both Mg–Mg bond lengths are 3.18 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) Mg–Zr bond lengths. The Mg–Co bond length is 2.90 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Co2 cuboctahedra,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1028018
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Mg14ZrCo; Co-Mg-Zr
- OSTI Identifier:
- 1672439
- DOI:
- https://doi.org/10.17188/1672439
Citation Formats
The Materials Project. Materials Data on Mg14ZrCo by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1672439.
The Materials Project. Materials Data on Mg14ZrCo by Materials Project. United States. doi:https://doi.org/10.17188/1672439
The Materials Project. 2017.
"Materials Data on Mg14ZrCo by Materials Project". United States. doi:https://doi.org/10.17188/1672439. https://www.osti.gov/servlets/purl/1672439. Pub date:Wed May 17 00:00:00 EDT 2017
@article{osti_1672439,
title = {Materials Data on Mg14ZrCo by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14ZrCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. 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 six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrMg10Co2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.24 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg, two equivalent Zr, and one Co atom. Both Mg–Mg bond lengths are 3.18 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) Mg–Zr bond lengths. The Mg–Co bond length is 2.90 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent ZrMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.42 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Zr, and one Co atom. There are one shorter (3.18 Å) and one longer (3.22 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.08 Å. The Mg–Co bond length is 2.97 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Zr atom to form distorted MgMg11Zr cuboctahedra that share corners with six equivalent MgMg11Zr cuboctahedra, edges with two equivalent ZrMg10Co2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one ZrMg10Co2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. The Mg–Zr bond length is 3.05 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Co atom. The Mg–Co bond length is 2.78 Å. Zr is bonded to ten Mg and two equivalent Co atoms to form distorted ZrMg10Co2 cuboctahedra that share corners with six equivalent ZrMg10Co2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgMg11Zr cuboctahedra, and faces with four MgMg12 cuboctahedra. Both Zr–Co bond lengths are 3.05 Å. Co is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms.},
doi = {10.17188/1672439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}