U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaAsPd by Materials Project
Abstract
CaPdAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Pd and six As atoms. There are a spread of Ca–Pd bond distances ranging from 3.12–3.56 Å. There are a spread of Ca–As bond distances ranging from 3.10–3.36 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six Pd and four As atoms. There are a spread of Ca–Pd bond distances ranging from 3.06–3.44 Å. There are a spread of Ca–As bond distances ranging from 3.03–3.48 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.43–2.46 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.42–2.48 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are one shorter (2.45 Å) and two longermore »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1202820
- Report Number(s):
- mp-28763
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; CaAsPd; As-Ca-Pd
Citation Formats
The Materials Project. Materials Data on CaAsPd by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202820.
The Materials Project. Materials Data on CaAsPd by Materials Project. United States. https://doi.org/10.17188/1202820
The Materials Project. 2020.
"Materials Data on CaAsPd by Materials Project". United States. https://doi.org/10.17188/1202820. https://www.osti.gov/servlets/purl/1202820.
@article{osti_1202820,
title = {Materials Data on CaAsPd by Materials Project},
author = {The Materials Project},
abstractNote = {CaPdAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Pd and six As atoms. There are a spread of Ca–Pd bond distances ranging from 3.12–3.56 Å. There are a spread of Ca–As bond distances ranging from 3.10–3.36 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six Pd and four As atoms. There are a spread of Ca–Pd bond distances ranging from 3.06–3.44 Å. There are a spread of Ca–As bond distances ranging from 3.03–3.48 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.43–2.46 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.42–2.48 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are one shorter (2.45 Å) and two longer (2.48 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a 7-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.44–2.55 Å. There are four inequivalent As sites. In the first As site, As is bonded to four equivalent Ca and three Pd atoms to form distorted face-sharing AsCa4Pd3 pentagonal bipyramids. In the second As site, As is bonded in a 7-coordinate geometry to six Ca and three Pd atoms. In the third As site, As is bonded in a 7-coordinate geometry to four Ca and three Pd atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to six Ca and three Pd atoms.},
doi = {10.17188/1202820},
url = {https://www.osti.gov/biblio/1202820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}