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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiC4S2Cl3O2 by Materials Project

C4BiS2O2Cl3 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one C4BiS2O2Cl3 sheet oriented in the (2, 0, 1) direction. there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–C bond length is 1.24 Å. The C–S bond length is 1.67 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. In the third C2+ site, C2+ is bonded in a linear geometry to two C2+ atoms. There is one shorter (1.27 Å) and one longer (1.30 Å) C–C bond length. In the fourth C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–S bond length is 1.61 Å. Bi3+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.84 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.53–3.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C2+, one O2-, and one Cl1- atom. The S–O bond length is 1.52 Å. The S–Cl bond length is 2.19 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C2+ and one O2- atom. The S–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi3+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗