Materials Data on CdAs2HF13 by Materials Project
CdAs2HF13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cd–F bond distances ranging from 2.28–2.44 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.83 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.83 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.95 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cd2+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Cd2+ and one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Cd2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
- 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:
- 1200024
- Report Number(s):
- mp-24302
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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