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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na7Cu4(AsO4)5 by Materials Project

Na7Cu4(AsO4)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.89 Å. In the second 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 2.29–2.81 Å. In the third 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 2.27–2.83 Å. In the fourth 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 2.24–2.72 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 2.39–2.89 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 2.41–3.00 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 2.47–2.97 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.19 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.80 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the tenth O2- site, O2- is bonded to two Na1+, one Cu2+, and one As5+ atom to form distorted corner-sharing ONa2CuAs trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Cu2+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded to two Na1+, one Cu2+, and one As5+ atom to form distorted corner-sharing ONa2CuAs tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaMg6 by Materials Project

NaCaMg6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to two equivalent Ca and ten Mg atoms to form NaCa2Mg10 cuboctahedra that share corners with six equivalent NaCa2Mg10 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with four equivalent CaNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaCa2Mg10 cuboctahedra, faces with two equivalent CaNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ca2Mg8 cuboctahedra. Both Na–Ca bond lengths are 3.35 Å. There are a spread of Na–Mg bond distances ranging from 3.31–3.36 Å. Ca is bonded to two equivalent Na and ten Mg atoms to form CaNa2Mg10 cuboctahedra that share corners with six equivalent CaNa2Mg10 cuboctahedra, corners with twelve MgNa2Ca2Mg8 cuboctahedra, edges with four equivalent NaCa2Mg10 cuboctahedra, edges with fourteen MgNa2Ca2Mg8 cuboctahedra, faces with two equivalent NaCa2Mg10 cuboctahedra, faces with two equivalent CaNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ca2Mg8 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.32–3.35 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, two equivalent Ca, and eight Mg atoms to form distorted MgNa2Ca2Mg8 cuboctahedra that share corners with four equivalent CaNa2Mg10 cuboctahedra, corners with fourteen MgNa2Ca2Mg8 cuboctahedra, edges with two equivalent CaNa2Mg10 cuboctahedra, edges with four equivalent NaCa2Mg10 cuboctahedra, edges with twelve MgNa2Ca2Mg8 cuboctahedra, faces with two equivalent NaCa2Mg10 cuboctahedra, faces with two equivalent CaNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ca2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.30–3.36 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaNa2Mg10 cuboctahedra, corners with fourteen MgNa2Ca2Mg8 cuboctahedra, edges with two equivalent CaNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent CaNa2Mg10 cuboctahedra, faces with six equivalent NaCa2Mg10 cuboctahedra, and faces with twelve MgNa2Ca2Mg8 cuboctahedra. There are four shorter (3.32 Å) and two longer (3.34 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Na, two equivalent Ca, and eight Mg atoms to form distorted MgNa2Ca2Mg8 cuboctahedra that share corners with four equivalent NaCa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaCa2Mg10 cuboctahedra, edges with four equivalent CaNa2Mg10 cuboctahedra, edges with twelve MgNa2Ca2Mg8 cuboctahedra, faces with two equivalent NaCa2Mg10 cuboctahedra, faces with two equivalent CaNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ca2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.31–3.34 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaCa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaCa2Mg10 cuboctahedra, edges with sixteen MgNa2Ca2Mg8 cuboctahedra, faces with two equivalent NaCa2Mg10 cuboctahedra, faces with six equivalent CaNa2Mg10 cuboctahedra, and faces with twelve MgNa2Ca2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3C2O7F3 by Materials Project

NaCa3C2O7F3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to two O and two F atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Na–O bond lengths. There are one shorter (2.26 Å) and one longer (2.29 Å) Na–F bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.76 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.55 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.84 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.41 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.77 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.34 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Ca atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. There are three inequivalent F sites. In the first F site, F is bonded to one Na and three Ca atoms to form distorted corner-sharing FNaCa3 trigonal pyramids. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnMoO5 by Materials Project

NaMoZnO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.30 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Zn atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Mo, and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg(SO6)2 by Materials Project

Na2Mg(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mg atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaCa2(SiO3)8 by Materials Project

KNaCa2(SiO3)8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with four SiO4 tetrahedra and edges with four SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.94–3.22 Å. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.85 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–3.05 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.44 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. 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 a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ca atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one Si atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one O atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal pyramidal geometry to one Na, two Ca, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H18SO9 by Materials Project

Na(H2O)5Na(H2O)4S crystallizes in the tetragonal P4_322 space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules; one Na(H2O)4 ribbon oriented in the (0, 0, 1) direction; and one Na(H2O)5 ribbon oriented in the (0, 0, 1) direction. In the Na(H2O)4 ribbon, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the Na(H2O)5 ribbon, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4B3Cl by Materials Project

Na4B3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four B1- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing NaB4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and two longer (2.77 Å) Na–B bond lengths. Both Na–Cl bond lengths are 2.77 Å. In the second Na1+ site, Na1+ is bonded to five B1- and one Cl1- atom to form NaB5Cl octahedra that share corners with six equivalent NaB5Cl octahedra and edges with twelve NaB4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–B bond lengths are 2.77 Å. The Na–Cl bond length is 2.72 Å. In the third Na1+ site, Na1+ is bonded to four B1- and two equivalent Cl1- atoms to form NaB4Cl2 octahedra that share corners with six NaB4Cl2 octahedra and edges with twelve NaB5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and two longer (2.77 Å) Na–B bond lengths. Both Na–Cl bond lengths are 2.77 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to six Na1+ atoms to form BNa6 octahedra that share corners with six equivalent BNa6 octahedra, edges with four ClNa6 octahedra, and edges with eight BNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second B1- site, B1- is bonded to six Na1+ atoms to form BNa6 octahedra that share corners with two equivalent ClNa6 octahedra, corners with four equivalent BNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight equivalent BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BNa6 octahedra, corners with four equivalent ClNa6 octahedra, and edges with twelve BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BNa6 octahedra, corners with four equivalent ClNa6 octahedra, and edges with twelve BNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Na bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBeSi3O8 by Materials Project

NaBeSi3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.69 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 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 corners with two equivalent BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Be, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ni(PO5)4 by Materials Project

Na2Ni(PO5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.78–2.17 Å. There are two inequivalent P sites. In the first P site, P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ni atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ni and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa7V8O24 by Materials Project

KNa7V8O24 is Esseneite-like structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.24 Å. There are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.38 Å) and four longer (2.44 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.45 Å. In the fifth 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 2.48–2.77 Å. In the sixth 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 2.49–2.78 Å. In the seventh 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 2.48–2.78 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two Na1+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two V5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Na1+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Al3Si3O16 by Materials Project

Na3Al3Si3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted hexagonal planar geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.75 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12MnCu2H16(SO4)8 by Materials Project

Na12MnH16(SO4)8(Cu)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four copper molecules and one Na12MnH16(SO4)8 framework. In the Na12MnH16(SO4)8 framework, there are six 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 2.33–2.43 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 2.33–2.55 Å. In the third 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 2.36–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.47 Å. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the sixth 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 2.35–3.03 Å. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.20–2.23 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.54 Å) S–O bond length. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.53 Å. In the third S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.54 Å. In the fourth S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.55 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S3+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S3+ atom to form distorted corner-sharing ONa3S tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S3+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one S3+ atom to form distorted corner-sharing ONa3S tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S3+ atom. In the tenth O2- site, O2- is bonded to two Na1+, one Mn7+, and one S3+ atom to form distorted ONa2MnS trigonal pyramids that share corners with two equivalent ONa3S tetrahedra, corners with two ONa2MnS trigonal pyramids, and an edgeedge with one ONa2MnS trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn7+, and one S3+ atom. In the thirteenth O2- site, O2- is bonded to two Na1+, one Mn7+, and one S3+ atom to form distorted ONa2MnS trigonal pyramids that share corners with two ONa3S tetrahedra, corners with two ONa2MnS trigonal pyramids, and an edgeedge with one ONa2MnS trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S3+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn3As3O16 by Materials Project

Na3Zn3As3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.64 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.76 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al(P2O7)2 by Materials Project

Na2Al(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12(CuO2)7 by Materials Project

Na12(CuO2)7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven 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 2.34–2.69 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 2.33–2.69 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the fourth 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 2.34–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. There are four inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.92 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.94 Å. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.29+ atoms to form ONa3Cu2 trigonal bipyramids that share corners with four ONa4Cu2 octahedra, a cornercorner with one ONa3Cu2 trigonal bipyramid, an edgeedge with one ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–49°. In the second O2- site, O2- is bonded to three Na1+ and two Cu+2.29+ atoms to form distorted ONa3Cu2 trigonal bipyramids that share corners with two equivalent ONa4Cu2 octahedra, corners with three ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–55°. In the third O2- site, O2- is bonded to four Na1+ and two Cu+2.29+ atoms to form distorted ONa4Cu2 octahedra that share corners with four ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two ONa3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Cu+2.29+ atoms to form edge-sharing ONa4Cu2 octahedra. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Cu+2.29+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.29+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu+2.29+ atoms. In the eighth O2- site, O2- is bonded to four Na1+ and two Cu+2.29+ atoms to form ONa4Cu2 octahedra that share corners with two equivalent ONa3Cu2 trigonal bipyramids, edges with three ONa4Cu2 octahedra, and an edgeedge with one ONa3Cu2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCeMg6 by Materials Project

NaMg6Ce is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent Ce atoms to form NaCe2Mg10 cuboctahedra that share corners with six equivalent NaCe2Mg10 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with four equivalent CeNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.27–3.43 Å. Both Na–Ce bond lengths are 3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Ce atoms to form distorted MgNa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeNa2Mg10 cuboctahedra, corners with fourteen MgNa2Ce2Mg8 cuboctahedra, edges with two equivalent CeNa2Mg10 cuboctahedra, edges with four equivalent NaCe2Mg10 cuboctahedra, edges with twelve MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.42 Å. There are one shorter (3.33 Å) and one longer (3.42 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeNa2Mg10 cuboctahedra, corners with fourteen MgNa2Ce2Mg8 cuboctahedra, edges with two equivalent CeNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, faces with six equivalent NaCe2Mg10 cuboctahedra, and faces with twelve MgNa2Ce2Mg8 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.37 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Ce atoms to form distorted MgNa2Ce2Mg8 cuboctahedra that share corners with four equivalent NaCe2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaCe2Mg10 cuboctahedra, edges with four equivalent CeNa2Mg10 cuboctahedra, edges with twelve MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.34–3.39 Å. Both Mg–Ce bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaCe2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaCe2Mg10 cuboctahedra, edges with sixteen MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with six equivalent CeNa2Mg10 cuboctahedra, and faces with twelve MgNa2Ce2Mg8 cuboctahedra. Ce is bonded to two equivalent Na and ten Mg atoms to form CeNa2Mg10 cuboctahedra that share corners with six equivalent CeNa2Mg10 cuboctahedra, corners with twelve MgNa2Ce2Mg8 cuboctahedra, edges with four equivalent NaCe2Mg10 cuboctahedra, edges with fourteen MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaB4H4O13 by Materials Project

RbNaB4H4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.24 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.56 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Rb, one B, and one H atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the eighth O site, O is bonded in a water-like geometry to one Rb, one B, and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, one B, and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Rb and one Na atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom. In the twelfth O site, O is bonded in a single-bond geometry to one Na atom. In the thirteenth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗