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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Zn by Materials Project

Na3Zn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to eight equivalent Na and four equivalent Zn atoms. There are a spread of Na–Na bond distances ranging from 3.39–3.66 Å. There are two shorter (3.35 Å) and two longer (3.52 Å) Na–Zn bond lengths. Zn is bonded to twelve equivalent Na atoms to form a mixture of corner and face-sharing ZnNa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn by Materials Project

Na3Zn 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 Zn atoms to form distorted NaNa8Zn4 cuboctahedra that share corners with twelve equivalent NaNa8Zn4 cuboctahedra, edges with eight equivalent ZnNa12 cuboctahedra, edges with sixteen equivalent NaNa8Zn4 cuboctahedra, faces with four equivalent ZnNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Zn4 cuboctahedra. All Na–Na bond lengths are 3.44 Å. All Na–Zn bond lengths are 3.44 Å. Zn is bonded to twelve equivalent Na atoms to form ZnNa12 cuboctahedra that share corners with twelve equivalent ZnNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Zn4 cuboctahedra, faces with six equivalent ZnNa12 cuboctahedra, and faces with twelve equivalent NaNa8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn by Materials Project

Na3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Zn atoms to form distorted NaNa8Zn4 cuboctahedra that share corners with twelve equivalent NaNa8Zn4 cuboctahedra, edges with eight equivalent NaNa8Zn4 cuboctahedra, edges with eight equivalent ZnNa12 cuboctahedra, faces with four equivalent ZnNa12 cuboctahedra, and faces with ten equivalent NaNa8Zn4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.48 Å) Na–Na bond lengths. All Na–Zn bond lengths are 3.48 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Zn atoms. All Na–Zn bond lengths are 3.41 Å. Zn is bonded to twelve Na atoms to form ZnNa12 cuboctahedra that share corners with four equivalent ZnNa12 cuboctahedra, edges with eight equivalent ZnNa12 cuboctahedra, edges with sixteen equivalent NaNa8Zn4 cuboctahedra, faces with four equivalent ZnNa12 cuboctahedra, and faces with eight equivalent NaNa8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn(BO2)5 by Materials Project

Na3ZnB5O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.85 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zn2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn(BO2)5 by Materials Project

Na3ZnB5O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded to two Na1+, one Zn2+, and one B3+ atom to form distorted corner-sharing ONa2ZnB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded to two Na1+, one Zn2+, and one B3+ atom to form distorted corner-sharing ONa2ZnB tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗