Materials Data on CSe(ClF)3 by Materials Project
CSe(ClF)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CSe(ClF)3 clusters. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. In the second Se4+ site, Se4+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.25–2.64 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. Both Cl–F bond lengths are 3.10 Å. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Cl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ and one Cl1- 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:
- 1280723
- Report Number(s):
- mp-647549
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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