Materials Data on SbSeCl9 by Materials Project
SbSeCl9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four SbSeCl9 clusters. In two of the SbSeCl9 clusters, Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share a faceface with one SeCl6 octahedra. There are a spread of Sb–Cl bond distances ranging from 2.36–2.48 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a faceface with one SbCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.19–2.87 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In two of the SbSeCl9 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.37–2.48 Å. Se4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.19–2.91 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 single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ 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:
- 1203039
- Report Number(s):
- mp-28985
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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