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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaMg3 by Materials Project

NaMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with six equivalent NaMg12 cuboctahedra, corners with twelve MgNa4Mg8 cuboctahedra, edges with eighteen MgNa4Mg8 cuboctahedra, faces with eight equivalent NaMg12 cuboctahedra, and faces with twelve MgNa4Mg8 cuboctahedra. There are six shorter (3.30 Å) and six longer (3.32 Å) Na–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Na and eight Mg atoms to form distorted MgNa4Mg8 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgNa4Mg8 cuboctahedra, edges with six equivalent NaMg12 cuboctahedra, edges with twelve MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with sixteen MgNa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.38 Å. In the second Mg site, Mg is bonded to four equivalent Na and eight equivalent Mg atoms to form distorted MgNa4Mg8 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgNa4Mg8 cuboctahedra, edges with six equivalent NaMg12 cuboctahedra, edges with twelve equivalent MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with sixteen MgNa4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3 by Materials Project

NaMg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen equivalent MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. There are eight shorter (3.28 Å) and four longer (3.34 Å) Na–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Na and eight equivalent Mg atoms to form MgNa4Mg8 cuboctahedra that share corners with four equivalent MgNa4Mg8 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa4Mg8 cuboctahedra, faces with six equivalent NaMg12 cuboctahedra, and faces with twelve MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to four equivalent Na and eight Mg atoms to form distorted MgNa4Mg8 cuboctahedra that share corners with twelve equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3 by Materials Project

NaMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Mg atoms to form NaMg12 cuboctahedra that share corners with twelve equivalent NaMg12 cuboctahedra, edges with twenty-four equivalent MgNa4Mg8 cuboctahedra, faces with six equivalent NaMg12 cuboctahedra, and faces with twelve equivalent MgNa4Mg8 cuboctahedra. All Na–Mg bond lengths are 3.30 Å. Mg is bonded to four equivalent Na and eight equivalent Mg atoms to form MgNa4Mg8 cuboctahedra that share corners with twelve equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen equivalent MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen equivalent MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3(SiO3)4 by Materials Project

NaMg3(SiO3)4 is Esseneite-like structured and crystallizes in the monoclinic P2_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 eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.94 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 2.28–2.85 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with five MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 1.98–2.14 Å. In the sixth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.50 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.58–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.59 Å. 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 2-coordinate geometry to two Na and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the eighth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to one Na, two Mg, and one Si atom. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twenty-fourth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids.

36 MATERIALS SCIENCE↗