Materials Data on CaIn2Ir by Materials Project
CaIrIn2 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 1-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 2.98–3.18 Å. There are a spread of Ca–In bond distances ranging from 3.35–3.53 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.32–3.61 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.76–2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.78–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.12–3.28 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are one shorter (3.19 Å) and two longer (3.23 Å) In–In bond lengths.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1196047
- Report Number(s):
- mp-20846
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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