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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Cr(CN)6 by Materials Project

K3Cr(CN)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four chromium molecules and one K(CN)2 framework. In the K(CN)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.34 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.03 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cr by Materials Project

K3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Cr atoms to form a mixture of distorted corner, edge, and face-sharing KK4Cr4 tetrahedra. All K–K bond lengths are 4.02 Å. All K–Cr bond lengths are 4.02 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Cr is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cr by Materials Project

K3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Cr atoms to form distorted KK8Cr4 cuboctahedra that share corners with twelve equivalent KK8Cr4 cuboctahedra, edges with eight equivalent CrK12 cuboctahedra, edges with sixteen equivalent KK8Cr4 cuboctahedra, faces with four equivalent CrK12 cuboctahedra, and faces with fourteen equivalent KK8Cr4 cuboctahedra. All K–K bond lengths are 4.18 Å. All K–Cr bond lengths are 4.18 Å. Cr is bonded to twelve equivalent K atoms to form distorted CrK12 cuboctahedra that share corners with twelve equivalent CrK12 cuboctahedra, edges with twenty-four equivalent KK8Cr4 cuboctahedra, faces with six equivalent CrK12 cuboctahedra, and faces with twelve equivalent KK8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cr by Materials Project

K3Cr is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight equivalent K atoms. All K–K bond lengths are 4.10 Å. In the second K site, K is bonded in a 12-coordinate geometry to eight K and four equivalent Cr atoms. All K–K bond lengths are 4.26 Å. All K–Cr bond lengths are 4.10 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cr(HO)6 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↗