Materials Data on BiC4S2Cl3O2 by Materials Project
C4BiS2O2Cl3 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two C4BiS2O2Cl3 ribbons oriented in the (0, 1, 0) direction. there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. The C–C bond length is 1.29 Å. In the second C2+ site, C2+ is bonded in a distorted bent 150 degrees geometry to one C2+ and one S2- atom. The C–S bond length is 1.61 Å. In the third C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–C bond length is 1.30 Å. The C–S bond length is 1.61 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. Bi3+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing BiCl4O2 octahedra. The corner-sharing octahedral tilt angles are 38°. There are one shorter (2.60 Å) and one longer (2.64 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.51–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C2+ and one O2- atom. The S–O bond length is 1.50 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C2+ and one O2- atom. The S–O bond length is 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1696158
- Report Number(s):
- mp-1182336
- Country of Publication:
- United States
- Language:
- English
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