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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCaCl3 by Materials Project

KCaCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with nine equivalent CaCl6 octahedra, edges with three equivalent KCl6 octahedra, and a faceface with one CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (3.11 Å) and three longer (3.26 Å) K–Cl bond lengths. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with nine equivalent KCl6 octahedra, edges with three equivalent CaCl6 octahedra, and a faceface with one KCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (2.75 Å) and three longer (2.79 Å) Ca–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaCl3 by Materials Project

KCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.75–3.90 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.70 Å) and two longer (2.71 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaCl3 by Materials Project

KCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaCl3 by Materials Project

KCaCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.68 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ca–Cl bond distances ranging from 2.74–2.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing ClK2Ca2 tetrahedra.

36 MATERIALS SCIENCE↗