U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrIn by Materials Project
Abstract
ZrIn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six equivalent Zr and six In atoms to form distorted ZrZr6In6 cuboctahedra that share corners with twelve ZrZr6In6 cuboctahedra, edges with twelve ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent ZrZr6In6 cuboctahedra, and faces with twelve InZr6In6 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. All Zr–In bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to ten equivalent Zr and six In atoms to form distorted ZrZr10In6 cuboctahedra that share corners with ten InZr6In6 cuboctahedra, corners with twelve ZrZr6In6 cuboctahedra, edges with eight InZr6In6 cuboctahedra, edges with sixteen ZrZr6In6 cuboctahedra, faces with sixteen equivalent ZrZr10In6 cuboctahedra, and faces with eighteen InZr6In6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.24–6.47 Å. All Zr–In bond lengths are 3.17 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with twelve InZr6In6 cuboctahedra, edges with twelve equivalent ZrZr6In6 cuboctahedra, edges with twelvemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215265
- 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; ZrIn; In-Zr
- OSTI Identifier:
- 1679708
- DOI:
- https://doi.org/10.17188/1679708
Citation Formats
The Materials Project. Materials Data on ZrIn by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1679708.
The Materials Project. Materials Data on ZrIn by Materials Project. United States. doi:https://doi.org/10.17188/1679708
The Materials Project. 2020.
"Materials Data on ZrIn by Materials Project". United States. doi:https://doi.org/10.17188/1679708. https://www.osti.gov/servlets/purl/1679708. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1679708,
title = {Materials Data on ZrIn by Materials Project},
author = {The Materials Project},
abstractNote = {ZrIn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six equivalent Zr and six In atoms to form distorted ZrZr6In6 cuboctahedra that share corners with twelve ZrZr6In6 cuboctahedra, edges with twelve ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent ZrZr6In6 cuboctahedra, and faces with twelve InZr6In6 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. All Zr–In bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to ten equivalent Zr and six In atoms to form distorted ZrZr10In6 cuboctahedra that share corners with ten InZr6In6 cuboctahedra, corners with twelve ZrZr6In6 cuboctahedra, edges with eight InZr6In6 cuboctahedra, edges with sixteen ZrZr6In6 cuboctahedra, faces with sixteen equivalent ZrZr10In6 cuboctahedra, and faces with eighteen InZr6In6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.24–6.47 Å. All Zr–In bond lengths are 3.17 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with twelve InZr6In6 cuboctahedra, edges with twelve equivalent ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with twelve equivalent ZrZr6In6 cuboctahedra. All In–In bond lengths are 3.24 Å. In the second In site, In is bonded to six Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with five equivalent ZrZr10In6 cuboctahedra, corners with twelve InZr6In6 cuboctahedra, edges with ten ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with fifteen ZrZr6In6 cuboctahedra. All In–Zr bond lengths are 3.17 Å. All In–In bond lengths are 3.24 Å. In the third In site, In is bonded to six Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with five equivalent ZrZr10In6 cuboctahedra, corners with twelve InZr6In6 cuboctahedra, edges with ten ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with fifteen ZrZr6In6 cuboctahedra. All In–In bond lengths are 3.24 Å.},
doi = {10.17188/1679708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}