Materials Data on SbSe(IF2)3 by Materials Project
SbSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.88–3.82 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.80 Å. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Se4+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.30–3.62 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and four I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms.
- 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:
- 1270127
- Report Number(s):
- mp-558026
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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