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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KZn4(SbO4)3 by Materials Project

KZn4Sb3O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with nine equivalent SbO6 octahedra, edges with six equivalent ZnO4 tetrahedra, faces with two equivalent ZnO6 octahedra, and faces with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of K–O bond distances ranging from 2.74–3.22 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with five equivalent SbO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent SbO6 octahedra, corners with three equivalent ZnO4 tetrahedra, edges with three equivalent SbO6 octahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.08 Å) and three longer (2.21 Å) Zn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent KO12 cuboctahedra, a cornercorner with one ZnO6 octahedra, corners with five equivalent ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, edges with two equivalent SbO6 octahedra, and a faceface with one KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Zn2+, and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to one K1+, two equivalent Zn2+, and one Sb5+ atom to form distorted corner-sharing OKZn2Sb trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Zn2+, and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn4SbO7 by Materials Project

KZn4SbO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, edges with twelve ZnO4 tetrahedra, and faces with four equivalent SbO6 octahedra. There are three shorter (3.09 Å) and nine longer (3.12 Å) K–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.97 Å) and three longer (2.02 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with six ZnO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is one shorter (1.94 Å) and three longer (1.98 Å) Zn–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with twelve ZnO4 tetrahedra and faces with four equivalent KO12 cuboctahedra. All Sb–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+, two Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Zn2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗