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DOE OSTI2020

Materials Data on NaTa3O8 by Materials Project

NaTaO3Ta2O5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, and edges with eight equivalent TaO7 pentagonal bipyramids. There are four shorter (2.55 Å) and four longer (2.71 Å) Na–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO8 hexagonal bipyramids, corners with two equivalent TaO7 pentagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.95–2.35 Å. In the second Ta5+ site, Ta5+ is bonded to eight O2- atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent TaO7 pentagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. There are four shorter (2.09 Å) and four longer (2.10 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sb3(AsO7)2 by Materials Project

Na3Sb3(AsO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra and edges with six SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.69 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 2.32–2.80 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sb5+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sb5+, and one As5+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing ONa3As tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiAlP2H2O9 by Materials Project

LiNa2HAl(PO4)2(OH) crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first 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 2.35–2.86 Å. In the second 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 2.25–2.83 Å. In the third Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent AlO6 octahedra and edges with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.61 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 2.36–2.50 Å. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–45°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.24 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded to two Na1+, one Li1+, and one P5+ atom to form distorted corner-sharing ONa2LiP tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded to two Na1+, one Li1+, and one P5+ atom to form distorted corner-sharing ONa2LiP trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3B6PO13 by Materials Project

Na3B6PO13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent PO4 tetrahedra, and edges with four equivalent BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the second 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 2.48–2.72 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. There is one shorter (1.42 Å) and three longer (1.50 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids and corners with two equivalent BO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu2H2(SeO5)2 by Materials Project

NaCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent SeO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.77 Å. Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.50+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(SiO3)6 by Materials Project

Na5(SiO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the second 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 2.25–2.89 Å. In the third Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.27–3.07 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 SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Na and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Na and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to three Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTaWO7 by Materials Project

NaTaWO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with four equivalent TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.70 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–38°. All W–O bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Ta, and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaCaTh(Si2O5)4 by Materials Project

KNaCaTh(Si8O20) crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO8 hexagonal bipyramids and edges with eight SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.96–3.22 Å. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent KO12 cuboctahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.51 Å) and four longer (2.66 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.62 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.45 Å) Th–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, an edgeedge with one KO12 cuboctahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, one Th4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Th4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu2(SO5)2 by Materials Project

NaCu2(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.65–2.70 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.51 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Cu, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Cu, and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlCr2(HO4)2 by Materials Project

NaCr2Al(HO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent CrO4 tetrahedra, edges with two equivalent AlH2O4 octahedra, and edges with two equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.80 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent AlH2O4 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Cr–O bond distances ranging from 1.62–1.73 Å. Al3+ is bonded to two equivalent H1+ and four O2- atoms to form AlH2O4 octahedra that share corners with four equivalent CrO4 tetrahedra and edges with two equivalent NaO8 hexagonal bipyramids. Both Al–H bond lengths are 2.00 Å. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one Al3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr5+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbWO7 by Materials Project

NaWSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–40°. There is four shorter (1.93 Å) and two longer (1.97 Å) W–O bond length. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one W, and one Sb atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded to two equivalent Na and two equivalent Sb atoms to form distorted corner-sharing ONa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlCr2O10 by Materials Project

NaCr2AlO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent CrO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.53–2.81 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Cr–O bond distances ranging from 1.62–1.73 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent CrO4 tetrahedra and edges with two equivalent NaO8 hexagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.87–1.91 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Cr, and one Al atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Cr, and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one Na and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa6Ti(Si2O9)2 by Materials Project

NaCa6Ti(Si2O9)2 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.94 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.91 Å) and four longer (2.03 Å) Ti–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ca, and one O atom. The O–O bond length is 1.38 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, and two Si atoms. In the seventh O site, O is bonded to three Ca and one Ti atom to form distorted OCa3Ti tetrahedra that share a cornercorner with one OCa3Ti tetrahedra, corners with two equivalent OCa3Si trigonal pyramids, and an edgeedge with one OCa3Ti tetrahedra. 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 to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent OCa3Ti tetrahedra and an edgeedge with one OCa3Si trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbWO7 by Materials Project

NaNbWO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–38°. There is four shorter (1.93 Å) and two longer (1.97 Å) W–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaCaTh(Si2O5)4 by Materials Project

RbNaCaTh(Si8O20) crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent NaO8 hexagonal bipyramids and edges with eight SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.04–3.21 Å. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent RbO12 cuboctahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.55 Å) and four longer (2.63 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.59 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.46 Å) Th–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one RbO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Na1+, one Th4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ca2+, one Th4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sb3(PO7)2 by Materials Project

Na3Sb3(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.34–2.83 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra and edges with six SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.68 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UTeO7 by Materials Project

Na2UTeO7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, edges with four equivalent NaO8 hexagonal bipyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–O bond distances ranging from 2.37–2.77 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TeO6 octahedra, and edges with four equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.47–2.89 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.58 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one U6+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one U6+, and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one U6+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTa4O8 by Materials Project

NaTa4O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.40–2.62 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with four equivalent TaO6 octahedra and edges with four equivalent TaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.61 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 2.28–2.63 Å. There are six inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.02 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one NaO8 hexagonal bipyramid, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. There are a spread of Ta–O bond distances ranging from 1.98–2.20 Å. In the fifth Ta+3.75+ site, Ta+3.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.02 Å. In the sixth Ta+3.75+ site, Ta+3.75+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–65°. There are a spread of Ta–O bond distances ranging from 1.96–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent Ta+3.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta+3.75+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two equivalent Ta+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta+3.75+ atoms. In the sixth O2- site, O2- is bonded to two Na1+ and two equivalent Ta+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ta2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗