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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlCO2 by Materials Project

TlCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–3.25 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2C3O4 by Materials Project

C(TlCO2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two ethyne molecules and one TlCO2 framework. In the TlCO2 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.57–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–2.97 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(CO)2 by Materials Project

CTlCO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ethyne molecules and two TlCO2 sheets oriented in the (0, 0, 1) direction. In each TlCO2 sheet, there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–2.84 Å. In the second Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.09 Å. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.50+ site, C+0.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl3+ and one C+0.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tl3+ and one C+0.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl3+ and one C+0.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl3+ and one C+0.50+ atom.

36 MATERIALS SCIENCE↗