Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Na”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na5Sc(C2O7)2 by Materials Project

Na5Sc(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. Sc is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.26 Å) Sc–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded to two equivalent Na, one Sc, and one C atom to form distorted corner-sharing ONa2ScC tetrahedra. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sc, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg2NiH6 by Materials Project

Na2Mg2NiH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to five H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.64 Å. In the second Na site, Na is bonded to six H atoms to form distorted NaH6 pentagonal pyramids that share corners with four equivalent MgH6 octahedra, corners with two equivalent NiH4 tetrahedra, edges with four equivalent MgH6 octahedra, and an edgeedge with one NiH4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–81°. There are a spread of Na–H bond distances ranging from 2.32–2.48 Å. Mg is bonded to six H atoms to form distorted MgH6 octahedra that share corners with four equivalent MgH6 octahedra, corners with two equivalent NaH6 pentagonal pyramids, an edgeedge with one MgH6 octahedra, edges with two equivalent NaH6 pentagonal pyramids, and edges with two equivalent NiH4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Mg–H bond distances ranging from 1.98–2.21 Å. Ni is bonded to four H atoms to form NiH4 tetrahedra that share corners with two equivalent NaH6 pentagonal pyramids, edges with four equivalent MgH6 octahedra, and an edgeedge with one NaH6 pentagonal pyramid. There is two shorter (1.58 Å) and two longer (1.59 Å) Ni–H bond length. There are four inequivalent H sites. In the first H site, H is bonded to two Na, two equivalent Mg, and one Ni atom to form a mixture of distorted edge and corner-sharing HNa2Mg2Ni trigonal bipyramids. In the second H site, H is bonded in a 4-coordinate geometry to two Na and two equivalent Mg atoms. In the third H site, H is bonded in a distorted rectangular see-saw-like geometry to one Na, two equivalent Mg, and one Ni atom. In the fourth H site, H is bonded to two Na, two equivalent Mg, and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HNa2Mg2Ni square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3NpO8 by Materials Project

Na3NpO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.83 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 2.33–2.88 Å. Np is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Np–O bond distances ranging from 1.90–2.44 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Na, one Np, and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded to three Na and one Np atom to form a mixture of distorted edge and corner-sharing ONa3Np trigonal pyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one Np atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ga by Materials Project

Na3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Ga4 tetrahedra. All Na–Na bond lengths are 3.31 Å. All Na–Ga bond lengths are 3.31 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na14Tl18Zn by Materials Project

K6Na14ZnTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.08 Å. There are a spread of K–Na bond distances ranging from 3.84–4.11 Å. There are four shorter (3.76 Å) and two longer (3.81 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.34 Å) and three longer (3.36 Å) Na–Tl bond lengths. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent ZnTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.29 Å) and two longer (3.54 Å) Na–Tl bond lengths. Zn is bonded to twelve equivalent Tl atoms to form ZnTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Zn–Tl bond lengths are 3.20 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Zn, and five equivalent Tl atoms. There are one shorter (3.33 Å) and four longer (3.37 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TePH3O11 by Materials Project

Na2PH3TeO11 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (2.45 Å) and three longer (2.49 Å) Na–O bond lengths. 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 2.36–2.54 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.93 Å) and three longer (1.94 Å) Te–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Te atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Na and three equivalent H atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one P, and one H atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pd5F12 by Materials Project

Na3Pd5F12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.46–2.71 Å. In the second Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two equivalent PdF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–F bond distances ranging from 2.27–2.55 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 2.00–2.04 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent F atoms. All Pd–F bond lengths are 2.04 Å. In the third Pd site, Pd is bonded to six F atoms to form PdF6 octahedra that share corners with two equivalent NaF6 octahedra and edges with two equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Pd–F bond distances ranging from 2.23–2.31 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one Pd atom. In the second F site, F is bonded to one Na and three Pd atoms to form distorted FNaPd3 trigonal pyramids that share corners with five FNa3Pd tetrahedra, corners with three equivalent FNaPd3 trigonal pyramids, and edges with three FNa3Pd tetrahedra. In the third F site, F is bonded to three Na and one Pd atom to form FNa3Pd tetrahedra that share corners with five FNa3Pd tetrahedra, a cornercorner with one FNaPd3 trigonal pyramid, edges with three FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fourth F site, F is bonded to two Na and two Pd atoms to form FNa2Pd2 tetrahedra that share corners with eight FNa3Pd tetrahedra, corners with two equivalent FNaPd3 trigonal pyramids, edges with two FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na14MgTl18 by Materials Project

K6Na14MgTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.06 Å. There are a spread of K–Na bond distances ranging from 3.85–4.11 Å. There are four shorter (3.75 Å) and two longer (3.81 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. All Na–Tl bond lengths are 3.35 Å. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent MgTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.27 Å) and two longer (3.54 Å) Na–Tl bond lengths. Mg is bonded to twelve equivalent Tl atoms to form MgTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Mg–Tl bond lengths are 3.21 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Mg, and five equivalent Tl atoms. There are one shorter (3.34 Å) and four longer (3.39 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO9 by Materials Project

Na2SO9 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. S is bonded in a distorted see-saw-like geometry to four O atoms. There is two shorter (1.49 Å) and two longer (2.02 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent S atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sn by Materials Project

Na3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing NaNa4Sn4 tetrahedra. All Na–Na bond lengths are 3.32 Å. All Na–Sn bond lengths are 3.32 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11(Ru4O9)4 by Materials Project

Na11(Ru4O9)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the fifth 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 2.43–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.09 Å. In the seventh 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 2.41–2.69 Å. In the eighth 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 2.37–2.72 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. There are sixteen inequivalent Ru+3.81+ sites. In the first Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ru–O bond distances ranging from 1.92–2.16 Å. In the second Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ru–O bond distances ranging from 1.93–2.13 Å. In the third Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ru–O bond distances ranging from 1.94–2.14 Å. In the fourth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ru–O bond distances ranging from 1.94–2.12 Å. In the fifth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ru–O bond distances ranging from 1.92–2.09 Å. In the sixth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Ru–O bond distances ranging from 1.91–2.07 Å. In the seventh Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ru–O bond distances ranging from 1.93–2.09 Å. In the eighth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Ru–O bond distances ranging from 1.92–2.08 Å. In the ninth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ru–O bond distances ranging from 2.00–2.08 Å. In the tenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the eleventh Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ru–O bond distances ranging from 1.99–2.09 Å. In the twelfth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the thirteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ru–O bond distances ranging from 1.99–2.07 Å. In the fourteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ru–O bond distances ranging from 1.92–2.07 Å. In the fifteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.03–2.09 Å. In the sixteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.03–2.08 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ru+3.81+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ru+3.81+ atoms. In the fifth O2- site, O2- is bonded to four Na1+ and two Ru+3.81+ atoms to form distorted ONa4Ru2 pentagonal pyramids that share corners with two equivalent ONa2Ru3 square pyramids, an edgeedge with one ONa2Ru3 square pyramid, and an edgeedge with one ONa3Ru2 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ru+3.81+ atoms. In the seventh O2- site, O2- is bonded to three Na1+ and two Ru+3.81+ atoms to form distorted ONa3Ru2 trigonal bipyramids that share corners with four ONa2Ru3 trigonal bipyramids and an edgeedge with one ONa4Ru2 pentagonal pyramid. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ru+3.81+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and three Ru+3.81+ atoms. In the tenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 trigonal bipyramids that share corners with four ONa3Ru2 trigonal bipyramids and edges with four ONa2Ru3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the thirteenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 trigonal bipyramids that share corners with three ONa3Ru2 trigonal bipyramids and an edgeedge with one ONa2Ru3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the seventeenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the twentieth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ru+3.81+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ru+3.81+ atoms. In the twenty-third O2- site, O2- is bonded to three Na1+ and two Ru+3.81+ atoms to form distorted ONa3Ru2 trigonal bipyramids that share corners with six ONa3Ru2 trigonal bipyramids and edges with two ONa2Ru3 trigonal bipyramids. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-sixth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-seventh O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-eighth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirty-third O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 square pyramids that share a cornercorner with one ONa2Ru3 trigonal bipyramid, an edgeedge with one ONa4Ru2 pentagonal pyramid, edges with two equivalent ONa2Ru3 square pyramids, and edges with two ONa2Ru3 trigonal bipyramids. In the thirty-fourth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 square pyramids that share corners with two equivalent ONa4Ru2 pentagonal pyramids, a cornercorner with one ONa2Ru3 trigonal bipyramid, edges with two equivalent ONa2Ru3 square pyramids, and edges with two ONa2Ru3 trigonal bipyramids. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ru+3.81+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ru+3.81+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cl by Materials Project

Na3Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve Na atoms to form a mixture of face and corner-sharing NaNa12 cuboctahedra. There are four shorter (3.57 Å) and eight longer (3.90 Å) Na–Na bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Cl atoms. All Na–Cl bond lengths are 3.04 Å. Cl is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TiF8 by Materials Project

Na3TiF8 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six F atoms. There are a spread of Na–F bond distances ranging from 2.37–2.75 Å. In the second Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of Na–F bond distances ranging from 2.18–2.46 Å. Ti is bonded to six F atoms to form TiF6 octahedra that share corners with eight equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There is two shorter (1.86 Å) and four longer (1.91 Å) Ti–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Na and one Ti atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two Na and one Ti atom. In the third F site, F is bonded in a 4-coordinate geometry to three Na and one Ti atom. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SeO9 by Materials Project

Na2SeO9 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the second Na site, Na is bonded in a see-saw-like geometry to four O atoms. There are two shorter (2.40 Å) and two longer (2.44 Å) Na–O bond lengths. Se is bonded in a water-like geometry to four O atoms. There are two shorter (1.68 Å) and two longer (2.58 Å) Se–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent O atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Se and one O atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Yb by Materials Project

Na3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Yb atoms. All Na–Na bond lengths are 3.68 Å. All Na–Yb bond lengths are 3.68 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na atoms. Yb is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa3 by Materials Project

CsNa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to fourteen Na atoms. There are eight shorter (4.10 Å) and six longer (4.73 Å) Cs–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Cs and four equivalent Na atoms to form a mixture of face, edge, and corner-sharing NaCs4Na4 tetrahedra. All Na–Na bond lengths are 4.10 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Cs and eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(CO4)2 by Materials Project

Na3(CO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.59 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 2.33–2.82 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one C atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one C atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg5Si8(HO8)3 by Materials Project

Na3Mg5Si8(HO8)3 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 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 2.35–2.78 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 2.35–2.77 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.95 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. There are fifteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form 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 2.07–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form 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 2.07–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form 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 2.06–2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with five MgO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form 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 2.05–2.13 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form 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 2.05–2.13 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- 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 2.00–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- 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 2.00–2.26 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form 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 2.08–2.12 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form 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 2.07–2.13 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.12 Å) Mg–O bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- 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 2.00–2.26 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- 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 2.02–2.28 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- 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 2.02–2.27 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. There are twenty-four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- 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 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- 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 59–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- 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 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- 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 57–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- 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 57–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventeenth Si4+ site, Si4+ is bonded to four O2- 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 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- 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 59–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Si–O bond distances ranging from 1.60–1.72 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Si–O bond distances ranging from 1.6

36 MATERIALS SCIENCE↗