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DOE OSTI2020

Materials Data on Na5CuHO4 by Materials Project

Na5CuHO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.32–2.44 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.37 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Na–H bond lengths are 2.46 Å. There are a spread of Na–O bond distances ranging from 2.36–2.63 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.55 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO5 square pyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.37 Å) Na–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form a mixture of corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the second O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–61°. In the third O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cr(BO3)2 by Materials Project

Na3Cr(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.73 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. In the third 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 2.28–2.42 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one NaO5 trigonal bipyramid and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.01–2.18 Å. There are two 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 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Cr3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5U5O18 by Materials Project

Na5U5O18 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.92 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. In the third 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 2.38–2.95 Å. In the fourth 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 2.44–2.94 Å. In the fifth Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent UO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. There are five inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of U–O bond distances ranging from 1.89–2.49 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of U–O bond distances ranging from 1.88–2.49 Å. In the third U site, U is bonded to six O atoms to form UO6 octahedra that share corners with two UO7 pentagonal bipyramids, corners with two equivalent NaO5 trigonal bipyramids, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.89–2.20 Å. In the fourth U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.89–2.26 Å. In the fifth U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.89–2.26 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and three U atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na and three U atoms. In the third O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with seven ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, and an edgeedge with one ONa3U tetrahedra. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one U atom. In the fifth O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with six ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, and edges with two equivalent ONa3U tetrahedra. In the sixth O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with four ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, and edges with three ONa3U tetrahedra. In the seventh O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with three ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, an edgeedge with one ONa3U tetrahedra, and an edgeedge with one ONaU3 trigonal pyramid. In the eighth O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with two ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, an edgeedge with one ONa3U tetrahedra, and an edgeedge with one ONaU3 trigonal pyramid. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the eleventh O site, O is bonded to one Na and three U atoms to form distorted ONaU3 trigonal pyramids that share corners with three ONa3U tetrahedra, corners with two equivalent ONaU3 trigonal pyramids, and an edgeedge with one ONa3U tetrahedra. In the twelfth O site, O is bonded to one Na and three U atoms to form distorted ONaU3 trigonal pyramids that share corners with two ONa3U tetrahedra, corners with two equivalent ONaU3 trigonal pyramids, and an edgeedge with one ONa3U tetrahedra. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na and one U atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Na and one U atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one U atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Na and one U atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na and three U atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Na and three U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na2W2O11 by Materials Project

Ba4Na2W2O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Na–O bond distances ranging from 2.26–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent WO6 octahedra and corners with three equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Na–O bond distances ranging from 2.25–2.63 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra and corners with three equivalent NaO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of W–O bond distances ranging from 1.85–1.94 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, four Ba2+, and one W6+ atom to form distorted OBa4NaW octahedra that share corners with two equivalent OBa4NaW octahedra, corners with four OBa2NaW trigonal pyramids, and edges with two equivalent OBa4NaW octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Na1+, four Ba2+, and one W6+ atom to form distorted OBa4NaW octahedra that share corners with two equivalent OBa4NaW octahedra, corners with four OBa2NaW trigonal pyramids, and edges with two equivalent OBa4NaW octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Na1+, four Ba2+, and one W6+ atom. In the eighth O2- site, O2- is bonded to one Na1+, two equivalent Ba2+, and one W6+ atom to form distorted OBa2NaW trigonal pyramids that share corners with four OBa4NaW octahedra and corners with two equivalent OBa2NaW trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°. In the ninth O2- site, O2- is bonded to one Na1+, two equivalent Ba2+, and one W6+ atom to form distorted OBa2NaW trigonal pyramids that share corners with four OBa4NaW octahedra and corners with two equivalent OBa2NaW trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4W4O15 by Materials Project

Na4W4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.82 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 square pyramids that share corners with three equivalent WO6 octahedra and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Na–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with three equivalent NaO5 square pyramids and an edgeedge with one WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.15 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three W atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na and two W atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Na and one W atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom. In the seventh O site, O is bonded to two equivalent Na and two W atoms to form distorted edge-sharing ONa2W2 trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Na and two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Sm4Ta2O13 by Materials Project

K2Na2Sm4Ta2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.31 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TaO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.34 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share a cornercorner with one SmO7 pentagonal bipyramid, an edgeedge with one SmO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.38–2.47 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.59 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with eight ONaSm2Ta tetrahedra and edges with two equivalent OSm4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Sm3+, and one Ta5+ atom to form distorted corner-sharing ONaSm2Ta tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3PCO11 by Materials Project

Na3CPO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. In the third Na site, Na is bonded to five O atoms to form a mixture of distorted edge and corner-sharing NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.17 Å. 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. There are eleven inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one C atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a distorted trigonal pyramidal geometry to three Na and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Sm4Nb2O13 by Materials Project

K2Na2Sm4Nb2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.30 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.33 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share a cornercorner with one SmO7 pentagonal bipyramid, an edgeedge with one SmO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.37–2.47 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.59 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with eight ONaSm2Nb tetrahedra and edges with two equivalent OSm4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Sm3+, and one Nb5+ atom to form distorted corner-sharing ONaSm2Nb tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CrH5C4O11 by Materials Project

Na2CrH3(C2O5)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Na2CrH3(C2O5)2 framework. In the Na2CrH3(C2O5)2 framework, 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 NaO5 trigonal bipyramids, edges with two equivalent CrO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.48–2.73 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.38–2.48 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one CrO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. There are three 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 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cr3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Nd4Nb2O13 by Materials Project

K2Na2Nd4Nb2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.31 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent NdO7 pentagonal bipyramids. There are two shorter (2.31 Å) and three longer (2.35 Å) Na–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 pentagonal bipyramid, an edgeedge with one NdO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.41–2.50 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.86–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Nd3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Nd3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Nd3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with eight ONaNd2Nb tetrahedra and edges with two equivalent ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Nd3+, and one Nb5+ atom to form distorted corner-sharing ONaNd2Nb tetrahedra. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO6 by Materials Project

Na2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.89 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four equivalent WO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with four equivalent NaO5 square pyramids. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded to three Na and one W atom to form edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Eu4Nb2O13 by Materials Project

K2Na2Eu4Nb2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.31 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent EuO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.35 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one EuO7 pentagonal bipyramid, an edgeedge with one EuO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.40–2.49 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.58 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent EuO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with eight ONaEu2Nb tetrahedra and edges with two equivalent OEu4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Eu3+, and one Nb5+ atom to form distorted corner-sharing ONaEu2Nb tetrahedra. In the seventh O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Eu4Ta2O13 by Materials Project

K2Na2Eu4Ta2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.30 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TaO5 trigonal bipyramids and edges with two equivalent EuO7 pentagonal bipyramids. There are one shorter (2.30 Å) and four longer (2.34 Å) Na–O bond lengths. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one EuO7 pentagonal bipyramid, an edgeedge with one EuO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.39–2.48 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.58 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent EuO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with eight ONaEu2Ta tetrahedra and edges with two equivalent OEu4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Eu3+, and one Ta5+ atom to form distorted corner-sharing ONaEu2Ta tetrahedra. In the seventh O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaLaNbO5 by Materials Project

NaKLaNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.94 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. There are one shorter (2.31 Å) and four longer (2.35 Å) Na–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.53 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (1.99 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaGdNbO5 by Materials Project

KNaGdNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.88 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. There are four shorter (2.30 Å) and one longer (2.34 Å) Na–O bond lengths. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.45 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.88 Å) and four longer (1.98 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form distorted OK4NaNb octahedra that share corners with four equivalent OK4NaNb octahedra, corners with eight equivalent ONaGd2Nb tetrahedra, and edges with four equivalent OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded to one Na1+, two equivalent Gd3+, and one Nb5+ atom to form distorted ONaGd2Nb tetrahedra that share corners with two equivalent OK4NaNb octahedra, corners with ten equivalent ONaGd2Nb tetrahedra, and edges with five equivalent ONaGd2Nb tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaEuNbO5 by Materials Project

KNaEuNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.90 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. There are four shorter (2.31 Å) and one longer (2.34 Å) Na–O bond lengths. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.49 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (1.98 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Eu3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SnO3 by Materials Project

Na4SnO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.30 Å. In the fourth Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–O bond lengths. Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.05 Å) and two longer (2.06 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn2+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–26°. In the third O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of edge and corner-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4C2O5 by Materials Project

Na4C2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.40 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 2.51–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.52 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.31 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom.

36 MATERIALS SCIENCE↗