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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2CO3 by Materials Project

Tl2CO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first 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 2.70–2.87 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.54 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C4+ 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 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 Tl(C2O5)2 by Materials Project

TlO2(CO2)4 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight carbon dioxide molecules and two TlO2 clusters. In each TlO2 cluster, Tl is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.43 Å) and one longer (2.52 Å) Tl–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Tl and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a distorted L-shaped geometry to one Tl and one O atom.

36 MATERIALS SCIENCE↗