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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnSiO3 by Materials Project

ZnSiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.48 Å. In the second Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.06 Å) Zn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSiO3 by Materials Project

ZnSiO3 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.38 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSiO3 by Materials Project

ZnSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn2+ is bonded to twelve equivalent O2- atoms to form ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Zn–O bond lengths are 2.50 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.77 Å. O2- is bonded in a distorted linear geometry to four equivalent Zn2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSiO3 by Materials Project

ZnSiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.00 Å) and three longer (2.36 Å) Zn–O bond lengths. Si4+ is bonded to six equivalent O2- atoms to form edge-sharing SiO6 octahedra. There is three shorter (1.79 Å) and three longer (1.83 Å) Si–O bond length. O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗