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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Mg(BO2)5 by Materials Project

Na3Mg(BO2)5 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 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. In the second 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 2.38–2.81 Å. In the third 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 2.31–3.02 Å. Mg2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Mg–O bond length. 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 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 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 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. 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 to two Na1+, one Mg2+, and one B3+ atom to form distorted corner-sharing ONa2MgB tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded to two Na1+, one Mg2+, and one B3+ atom to form distorted corner-sharing ONa2MgB tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg by Materials Project

Na3Mg is beta Cu3Ti-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 equivalent Na and four equivalent Mg atoms to form distorted NaNa8Mg4 cuboctahedra that share corners with four equivalent NaNa8Mg4 cuboctahedra, corners with eight equivalent MgNa12 cuboctahedra, edges with twenty-four NaNa8Mg4 cuboctahedra, faces with six equivalent MgNa12 cuboctahedra, and faces with twelve NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.60 Å. All Na–Mg bond lengths are 3.49 Å. In the second Na site, Na is bonded to eight Na and four equivalent Mg atoms to form NaNa8Mg4 cuboctahedra that share corners with twelve equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with fourteen NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.49 Å. All Na–Mg bond lengths are 3.60 Å. Mg is bonded to twelve Na atoms to form MgNa12 cuboctahedra that share corners with four equivalent MgNa12 cuboctahedra, corners with eight equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen equivalent NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with fourteen NaNa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg by Materials Project

Na3Mg is beta Cu3Ti-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 Mg atoms to form distorted NaNa8Mg4 cuboctahedra that share corners with four equivalent MgNa12 cuboctahedra, corners with fourteen equivalent NaNa8Mg4 cuboctahedra, edges with six equivalent MgNa12 cuboctahedra, edges with twelve equivalent NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with sixteen equivalent NaNa8Mg4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.52–3.74 Å. There are two shorter (3.51 Å) and two longer (3.63 Å) Na–Mg bond lengths. Mg is bonded to twelve equivalent Na atoms to form MgNa12 cuboctahedra that share corners with six equivalent MgNa12 cuboctahedra, corners with twelve equivalent NaNa8Mg4 cuboctahedra, edges with eighteen equivalent NaNa8Mg4 cuboctahedra, faces with eight equivalent MgNa12 cuboctahedra, and faces with twelve equivalent NaNa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg by Materials Project

Na3Mg 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 Mg atoms to form NaNa8Mg4 cuboctahedra that share corners with twelve equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen equivalent NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.58 Å. All Na–Mg bond lengths are 3.58 Å. Mg is bonded to twelve equivalent Na atoms to form MgNa12 cuboctahedra that share corners with twelve equivalent MgNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Mg4 cuboctahedra, faces with six equivalent MgNa12 cuboctahedra, and faces with twelve equivalent NaNa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MgC2ClO6 by Materials Project

Na3Mg(CO3)2Cl crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.47 Å) Na–O bond lengths. Both Na–Cl bond lengths are 2.88 Å. Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.10 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mg2+, and one C4+ atom. Cl1- is bonded to six equivalent Na1+ atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MgC2ClO6 by Materials Project

Na3Mg(CO3)2Cl crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.42 Å) and four longer (2.70 Å) Na–O bond lengths. Both Na–Cl bond lengths are 2.98 Å. Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.07 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Mg2+, and one C4+ atom. Cl1- is bonded in a 6-coordinate geometry to six equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗