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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Zr by Materials Project

Na3Zr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Zr atoms to form distorted NaNa8Zr4 cuboctahedra that share corners with four equivalent ZrNa12 cuboctahedra, corners with fourteen equivalent NaNa8Zr4 cuboctahedra, edges with six equivalent ZrNa12 cuboctahedra, edges with twelve equivalent NaNa8Zr4 cuboctahedra, faces with four equivalent ZrNa12 cuboctahedra, and faces with sixteen equivalent NaNa8Zr4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.44–3.48 Å. There are two shorter (3.44 Å) and two longer (3.47 Å) Na–Zr bond lengths. Zr is bonded to twelve equivalent Na atoms to form ZrNa12 cuboctahedra that share corners with six equivalent ZrNa12 cuboctahedra, corners with twelve equivalent NaNa8Zr4 cuboctahedra, edges with eighteen equivalent NaNa8Zr4 cuboctahedra, faces with eight equivalent ZrNa12 cuboctahedra, and faces with twelve equivalent NaNa8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zr(SiO3)6 by Materials Project

Na3Zr(SiO3)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.77 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.14 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 a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one ZrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zr by Materials Project

Na3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Zr atoms to form distorted NaNa8Zr4 cuboctahedra that share corners with twelve equivalent NaNa8Zr4 cuboctahedra, edges with eight equivalent ZrNa12 cuboctahedra, edges with sixteen equivalent NaNa8Zr4 cuboctahedra, faces with four equivalent ZrNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Zr4 cuboctahedra. All Na–Na bond lengths are 3.45 Å. All Na–Zr bond lengths are 3.45 Å. Zr is bonded to twelve equivalent Na atoms to form ZrNa12 cuboctahedra that share corners with twelve equivalent ZrNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Zr4 cuboctahedra, faces with six equivalent ZrNa12 cuboctahedra, and faces with twelve equivalent NaNa8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗