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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Ca by Materials Project

K3Ca 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 Ca atoms to form KK8Ca4 cuboctahedra that share corners with twelve equivalent KK8Ca4 cuboctahedra, edges with eight equivalent CaK12 cuboctahedra, edges with sixteen equivalent KK8Ca4 cuboctahedra, faces with four equivalent CaK12 cuboctahedra, and faces with fourteen equivalent KK8Ca4 cuboctahedra. All K–K bond lengths are 4.47 Å. All K–Ca bond lengths are 4.47 Å. Ca is bonded to twelve equivalent K atoms to form CaK12 cuboctahedra that share corners with twelve equivalent CaK12 cuboctahedra, edges with twenty-four equivalent KK8Ca4 cuboctahedra, faces with six equivalent CaK12 cuboctahedra, and faces with twelve equivalent KK8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa3 by Materials Project

KCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All K–Ca bond lengths are 3.93 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.93 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa3 by Materials Project

KCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Ca atoms to form KCa12 cuboctahedra that share corners with four equivalent KCa12 cuboctahedra, corners with eight equivalent CaK4Ca8 cuboctahedra, edges with eight equivalent KCa12 cuboctahedra, edges with sixteen equivalent CaK4Ca8 cuboctahedra, faces with four equivalent KCa12 cuboctahedra, and faces with fourteen CaK4Ca8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.08 Å) K–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent K and eight Ca atoms to form CaK4Ca8 cuboctahedra that share corners with twelve equivalent CaK4Ca8 cuboctahedra, edges with eight equivalent KCa12 cuboctahedra, edges with sixteen CaK4Ca8 cuboctahedra, faces with four equivalent KCa12 cuboctahedra, and faces with fourteen CaK4Ca8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.08 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent K and eight equivalent Ca atoms to form CaK4Ca8 cuboctahedra that share corners with four equivalent CaK4Ca8 cuboctahedra, corners with eight equivalent KCa12 cuboctahedra, edges with twenty-four CaK4Ca8 cuboctahedra, faces with six equivalent KCa12 cuboctahedra, and faces with twelve CaK4Ca8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ca by Materials Project

K3Ca 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 body-centered cubic geometry to four equivalent K and four equivalent Ca atoms. All K–K bond lengths are 4.36 Å. All K–Ca bond lengths are 4.36 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa3 by Materials Project

KCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Ca atoms to form KCa12 cuboctahedra that share corners with twelve equivalent KCa12 cuboctahedra, edges with twenty-four equivalent CaK4Ca8 cuboctahedra, faces with six equivalent KCa12 cuboctahedra, and faces with twelve equivalent CaK4Ca8 cuboctahedra. All K–Ca bond lengths are 4.07 Å. Ca is bonded to four equivalent K and eight equivalent Ca atoms to form CaK4Ca8 cuboctahedra that share corners with twelve equivalent CaK4Ca8 cuboctahedra, edges with eight equivalent KCa12 cuboctahedra, edges with sixteen equivalent CaK4Ca8 cuboctahedra, faces with four equivalent KCa12 cuboctahedra, and faces with fourteen equivalent CaK4Ca8 cuboctahedra. All Ca–Ca bond lengths are 4.07 Å.

36 MATERIALS SCIENCE↗