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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on K2Tc by Materials Project

K2Tc crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to two equivalent K and five Tc atoms. Both K–K bond lengths are 2.83 Å. There are four shorter (3.76 Å) and one longer (3.88 Å) K–Tc bond lengths. In the second K site, K is bonded in a 7-coordinate geometry to two equivalent K and five Tc atoms. Both K–K bond lengths are 2.83 Å. There are a spread of K–Tc bond distances ranging from 3.74–3.79 Å. In the third K site, K is bonded in a 6-coordinate geometry to two equivalent K and four Tc atoms. Both K–K bond lengths are 2.83 Å. All K–Tc bond lengths are 3.67 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to two equivalent K and four Tc atoms. Both K–K bond lengths are 2.83 Å. There are a spread of K–Tc bond distances ranging from 3.66–3.74 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a distorted q6 geometry to nine K and two equivalent Tc atoms. Both Tc–Tc bond lengths are 2.83 Å. In the second Tc site, Tc is bonded in a 11-coordinate geometry to nine K and two equivalent Tc atoms. Both Tc–Tc bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Tc by Materials Project

K2Tc crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Tc atoms. There are four shorter (3.84 Å) and one longer (3.95 Å) K–Tc bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Tc atoms. There are a spread of K–Tc bond distances ranging from 3.79–4.05 Å. In the third K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are two shorter (3.51 Å) and two longer (3.64 Å) K–Tc bond lengths. In the fourth K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are a spread of K–Tc bond distances ranging from 3.49–3.70 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms. In the second Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K2Tc 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↗
DOE OSTI2020

Materials Data on K3Tc by Materials Project

KK2Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four potassium molecules and one K2Tc framework. In the K2Tc framework, K1+ is bonded to four equivalent Tc3- atoms to form a mixture of edge and corner-sharing KTc4 tetrahedra. All K–Tc bond lengths are 3.87 Å. Tc3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗