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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaZn(SiO3)2 by Materials Project

CaZnSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. Zn2+ is bonded to six O2- atoms to form 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 2.09–2.21 Å. 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 36–59°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Zn2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2ZnSi2O7 by Materials Project

Ca2ZnSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.77 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Zn–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZnSiO5 by Materials Project

CaZnSiO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are five inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Ca atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zn, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, two equivalent Zn, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zn, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one Si atom.

36 MATERIALS SCIENCE↗