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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KSiO3 by Materials Project

KSiO3 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 SiO6 octahedra. All K–O bond lengths are 2.60 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.84 Å. O is bonded to four equivalent K and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing OK4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSiO3 by Materials Project

KSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–3.17 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.60–3.28 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to four K and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSiO3 by Materials Project

KSiO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.66–3.18 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two K and two Si atoms. In the third O site, O is bonded in a distorted single-bond geometry to four K and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one Si atom.

36 MATERIALS SCIENCE↗