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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Zn3O4 by Materials Project

K2Zn3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent K1+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4ZnO3 by Materials Project

K4ZnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.66–2.86 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.90 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent KO5 trigonal bipyramids and an edgeedge with one KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.82 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.84 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.18 Å. In the seventh K1+ site, K1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.81–3.04 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn6O7 by Materials Project

K2Zn6O7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.08 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and four Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and four Zn2+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+ and two equivalent Zn2+ atoms to form distorted edge-sharing OK4Zn2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn6O7 by Materials Project

K2Zn6O7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.11 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.09 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and four Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and four Zn2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnO2 by Materials Project

K2ZnO2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.02 Å. Zn2+ is bonded to four equivalent O2- atoms to form distorted edge-sharing ZnO4 tetrahedra. All Zn–O bond lengths are 2.04 Å. O2- is bonded in a 7-coordinate geometry to five equivalent K1+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnO3 by Materials Project

KZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All K–O bond lengths are 2.89 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.04 Å. O is bonded to four equivalent K and two equivalent Zn atoms to form a mixture of distorted edge, corner, and face-sharing OK4Zn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗