Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “C-O-Tl”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

6 records
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(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↗
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↗
DOE OSTI2020

Materials Data on Tl4CO5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗