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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2ZrSi3O10 by Materials Project

Na2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one Na atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrSi3O10 by Materials Project

Na2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.33–2.83 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.09–2.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗