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DOE OSTI2020

Materials Data on Na7(FeO4)2 by Materials Project

Na7(FeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three FeO4 tetrahedra, edges with two NaO6 pentagonal pyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.55 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with two FeO4 tetrahedra, edges with two FeO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.65 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three FeO4 tetrahedra, edges with two NaO6 pentagonal pyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.55 Å. In the fourth Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with two FeO4 tetrahedra, edges with two FeO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.27–2.70 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the seventh Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.73 Å. In the tenth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.53 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the thirteenth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the fourteenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.83 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with two NaO5 trigonal bipyramids, and edges with two NaO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.77–1.80 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.78–1.81 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with two NaO5 trigonal bipyramids, and edges with two NaO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.75–1.79 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.79–1.81 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the second O site, O is bonded to five Na and one Fe atom to form distorted ONa5Fe octahedra that share corners with two ONa5Fe octahedra, a cornercorner with one ONa4Fe trigonal bipyramid, and an edgeedge with one ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 38–40°. In the third O site, O is bonded in a 4-coordinate geometry to three Na and one Fe atom. In the fourth O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the fifth O site, O is bonded to five Na and one Fe atom to form distorted ONa5Fe octahedra that share a cornercorner with one ONa5Fe octahedra, corners with two equivalent ONa4Fe trigonal bipyramids, an edgeedge with one ONa5Fe octahedra, an edgeedge with one ONa4Fe trigonal bipyramid, and a faceface with one ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 39°. In the sixth O site, O is bonded to five Na and one Fe atom to form ONa5Fe octahedra that share a cornercorner with one ONa5Fe octahedra, a cornercorner with one ONa4Fe trigonal bipyramid, and edges with three ONa5Fe octahedra. The corner-sharing octahedral tilt angles are 39°. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one Fe atom. In the eighth O site, O is bonded to four Na and one Fe atom to form distorted ONa4Fe trigonal bipyramids that share corners with four ONa5Fe octahedra, an edgeedge with one ONa5Fe octahedra, and an edgeedge with one ONa4Fe trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–89°. In the ninth O site, O is bonded to five Na and one Fe atom to form distorted ONa5Fe octahedra that share corners with two ONa5Fe octahedra, corners with two equivalent ONa4Fe trigonal bipyramids, an edgeedge with one ONa5Fe octahedra, and an edgeedge with one ONa4Fe trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–38°. In the tenth O site, O is bonded to four Na and one Fe atom to form distorted ONa4Fe trigonal bipyramids that share corners with four ONa5Fe octahedra, an edgeedge with one ONa5Fe octahedra, and an edgeedge with one ONa4Fe trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–90°. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Na and one Fe atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to four Na and one Fe atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to four Na and one Fe atom. In the fourteenth O site, O is bonded to five Na and one Fe atom to form distorted ONa5Fe octahedra that share corners with two ONa5Fe octahedra, corners with two ONa4Fe trigonal bipyramids, edges with two equivalent ONa5Fe octahedra, and a faceface with one ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 16–40°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to four Na and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5TaO5 by Materials Project

Na5TaO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with six NaO5 square pyramids, corners with two equivalent TaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with three NaO5 square pyramids, an edgeedge with one TaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 square pyramids, corners with three equivalent TaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, an edgeedge with one TaO5 trigonal bipyramid, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one TaO5 trigonal bipyramid, corners with four equivalent NaO4 trigonal pyramids, edges with four equivalent NaO5 square pyramids, edges with two equivalent TaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with seven NaO5 square pyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ta5+ atom to form distorted ONa5Ta octahedra that share corners with four equivalent ONa5Ta octahedra, corners with two equivalent ONa4Ta square pyramids, edges with four equivalent ONa5Ta octahedra, and edges with four equivalent ONa4Ta square pyramids. The corner-sharing octahedra tilt angles range from 16–31°. In the second O2- site, O2- is bonded to four Na1+ and one Ta5+ atom to form distorted ONa4Ta square pyramids that share corners with three ONa5Ta octahedra, corners with two equivalent ONa4Ta square pyramids, edges with six ONa5Ta octahedra, and an edgeedge with one ONa4Ta square pyramid. The corner-sharing octahedra tilt angles range from 31–68°. In the third O2- site, O2- is bonded to five Na1+ and one Ta5+ atom to form distorted ONa5Ta octahedra that share corners with four ONa5Ta octahedra, corners with two equivalent ONa4Ta square pyramids, edges with four ONa5Ta octahedra, and edges with four equivalent ONa4Ta square pyramids. The corner-sharing octahedra tilt angles range from 8–32°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TiO4 by Materials Project

Na4TiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent TiO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.38 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one TiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, edges with five NaO5 square pyramids, and edges with two equivalent TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with five NaO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.40 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.83–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with two equivalent ONa5Ti octahedra, corners with six equivalent ONa3Ti trigonal pyramids, and edges with six ONa5Ti octahedra. The corner-sharing octahedra tilt angles range from 12–15°. In the second O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with two equivalent ONa5Ti octahedra, corners with two equivalent ONa3Ti trigonal pyramids, and edges with nine ONa5Ti octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the third O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with four ONa5Ti octahedra, corners with two equivalent ONa3Ti trigonal pyramids, and edges with eight ONa5Ti octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the fourth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form distorted ONa3Ti trigonal pyramids that share corners with ten ONa5Ti octahedra and an edgeedge with one ONa3Ti trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CrO4 by Materials Project

Na4CrO4 crystallizes in the triclinic P-1 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 NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one CrO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, edges with five NaO5 square pyramids, and edges with two equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with five NaO5 square pyramids, and an edgeedge with one CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.38 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent CrO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Cr–O bond distances ranging from 1.79–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Cr4+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Cr4+ atom to form a mixture of distorted corner and edge-sharing ONa5Cr octahedra. The corner-sharing octahedra tilt angles range from 12–26°. In the third O2- site, O2- is bonded to five Na1+ and one Cr4+ atom to form a mixture of distorted corner and edge-sharing ONa5Cr octahedra. The corner-sharing octahedra tilt angles range from 12–15°. In the fourth O2- site, O2- is bonded to five Na1+ and one Cr4+ atom to form a mixture of distorted corner and edge-sharing ONa5Cr octahedra. The corner-sharing octahedra tilt angles range from 12–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4GeO4 by Materials Project

Na4GeO4 crystallizes in the triclinic P-1 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 NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, edges with five NaO5 square pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one GeO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, edges with five NaO5 square pyramids, and edges with two equivalent GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.40 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent GeO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ge octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the second O2- site, O2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of corner and edge-sharing ONa5Ge octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the third O2- site, O2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ge octahedra. The corner-sharing octahedra tilt angles range from 13–15°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li(PO4)2 by Materials Project

Na5Li(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are ten 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 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 101°. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent PO4 tetrahedra, and a faceface with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the fourth 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 2.29–2.82 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 2.30–2.77 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 2.30–2.76 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 2.29–2.84 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. In the ninth 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 2.31–2.84 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with two LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one NaO5 square pyramid, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–71°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two LiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two LiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and corners with two LiO4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two Li1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg30O31 by Materials Project

RbNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Rb–O bond distances ranging from 2.36–2.49 Å. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.01–2.32 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 1.92–2.25 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 1.94–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.88–2.28 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.14–2.39 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.14 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.25 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.15–2.27 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.15–2.24 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the fifth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to one Rb1+, one Na1+, and four Mg2+ atoms to form distorted ORbNaMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiMg30O31 by Materials Project

NaLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Na–O bond distances ranging from 2.17–2.24 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mg–O bond distances ranging from 1.93–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mg–O bond distances ranging from 1.93–2.12 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 1.95–2.10 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the tenth O2- site, O2- is bonded to one Na1+, one Li1+, and four Mg2+ atoms to form ONaLiMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaMg30O31 by Materials Project

KNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of K–O bond distances ranging from 2.30–2.39 Å. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Na–O bond distances ranging from 2.04–2.29 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.95–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.91–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 1.93–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mg–O bond distances ranging from 1.98–2.15 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.25 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.13 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.15 Å) and four longer (2.18 Å) Mg–O bond lengths. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to one K1+, one Na1+, and four Mg2+ atoms to form OKNaMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Si2O5 by Materials Project

Na2Si2O5 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 five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–73°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of Na–O bond distances ranging from 2.40–2.62 Å. 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 two equivalent NaO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. 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 corners with two equivalent NaO6 octahedra, corners with three SiO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–53°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na4Ge2O7 by Materials Project

K2Na4Ge2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.35 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.08 Å. There are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.87 Å. In the second 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 2.26–2.61 Å. In the third Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.87 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the sixth 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 seventh Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.72 Å. In the eighth 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 2.29–2.61 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.86 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.86 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two Na1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Na1+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Na1+, and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted octahedral geometry to one K1+, four Na1+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, three Na1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPO3 by Materials Project

NaPO3 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 five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.50 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.56 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 PO4 tetrahedra and corners with five NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with five NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth 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 Na2Ca3Si3O10 by Materials Project

Na2Ca3Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with three equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–77°. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with three equivalent NaO5 square pyramids, corners with five SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. 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 four equivalent CaO6 octahedra, corners with six equivalent NaO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONa2CaSi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaSi2O5 by Materials Project

NaKSi2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.84 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.23 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.99 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.27–2.44 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 2.39–2.77 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.56 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are fifteen 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 K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Na1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Na1+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Na1+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Na1+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two Na1+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MgSiO4 by Materials Project

Na2MgSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one MgO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.35 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.95–1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent MgO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4P4(H2O5)3 by Materials Project

Na4P4(H2O5)3 crystallizes in the triclinic P-1 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 NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five PO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.39–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.38–2.58 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with five PO4 tetrahedra, edges with three NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra, corners with two PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with two PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two PO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu(PO3)3 by Materials Project

NaCu(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.17–2.31 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra, edges with two CuO6 octahedra, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.24–2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent CuO6 octahedra, a cornercorner with one NaO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra, a cornercorner with one NaO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one NaO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two equivalent NaO5 square pyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ge2O5 by Materials Project

Na2Ge2O5 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 six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent GeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one GeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–69°. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three GeO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗