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DOE OSTI2020

Materials Data on Na3V(BO3)2 by Materials Project

Na3V(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 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.48 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 NaO5 trigonal bipyramids, an edgeedge with one NaO5 trigonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one VO5 trigonal bipyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one NaO5 trigonal bipyramid and edges with three NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.96–2.17 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 is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn2O7 by Materials Project

Na6Sn2O7 crystallizes in the monoclinic C2/c 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 distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent SnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, edges with two equivalent SnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. In the second 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 2.29–2.53 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SnO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, edges with two equivalent SnO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are two shorter (2.46 Å) and four longer (2.57 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent SnO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO6 octahedra. There are two shorter (2.38 Å) and two longer (2.42 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one SnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sn–O bond distances ranging from 1.97–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn trigonal bipyramids that share a cornercorner with one ONa5Sn octahedra, corners with five ONa4Sn trigonal bipyramids, edges with three equivalent ONa5Sn octahedra, and edges with two equivalent ONa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 95°. In the second O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn trigonal bipyramids that share corners with five equivalent ONa5Sn octahedra, corners with five ONa4Sn trigonal bipyramids, an edgeedge with one ONa5Sn octahedra, and edges with two equivalent ONa4Sn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–78°. In the third O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share a cornercorner with one ONa5Sn octahedra, corners with six ONa4Sn trigonal bipyramids, edges with two equivalent ONa5Sn octahedra, and edges with four ONa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Ti2O7 by Materials Project

Na6Ti2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.28–2.63 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 2.30–2.88 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.35 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.91 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2O by Materials Project

Na2O crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with ten equivalent NaO5 square pyramids, corners with six equivalent NaO4 tetrahedra, edges with six NaO5 square pyramids, and edges with six equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.55–2.62 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with six NaO5 square pyramids, corners with ten equivalent NaO4 tetrahedra, edges with six NaO5 square pyramids, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.44 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with ten NaO5 square pyramids, corners with six equivalent NaO4 tetrahedra, edges with six NaO5 square pyramids, and edges with six equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.55–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 9-coordinate geometry to nine Na1+ atoms. In the second O2- site, O2- is bonded in a 9-coordinate geometry to nine Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnPO4 by Materials Project

NaZnPO4 is Chalcostibite-derived structured and 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Na–O bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.96 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. 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 four ZnO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5AsO5 by Materials Project

Na5AsO5 crystallizes in the orthorhombic Pbcm 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 three equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.51 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with three equivalent NaO4 trigonal pyramids, an edgeedge with one AsO4 tetrahedra, and edges with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO5 trigonal bipyramids. All As–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one As5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted ONa3As tetrahedra that share corners with three equivalent ONa6 octahedra, corners with three equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–69°. In the third O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, corners with two equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fourth O2- site, O2- is bonded to four equivalent Na1+ and one As5+ atom to form distorted ONa4As trigonal bipyramids that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, an edgeedge with one ONa6 octahedra, an edgeedge with one ONa3As tetrahedra, and edges with two equivalent ONa4As trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be(GeO3)2 by Materials Project

Na2Be(GeO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.77 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 2.51–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent BeO4 tetrahedra, corners with six GeO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four GeO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Be–O bond distances ranging from 1.64–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four GeO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.65 Å) and two longer (1.66 Å) Be–O bond length. There are four 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 BeO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.74 Å) and two longer (1.81 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.74 Å) and two longer (1.82 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two GeO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two GeO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Be2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Be2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded to two Na1+ and two Ge4+ atoms to form distorted corner-sharing ONa2Ge2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Be2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be(SiO3)2 by Materials Project

Na2BeSi2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 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 BeO4 tetrahedra, corners with six SiO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.89 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Be–O bond distances ranging from 1.64–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2(SiO3)2 by Materials Project

Na2BaSi2O6 crystallizes in the monoclinic P2_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 a cornercorner with one BaO8 hexagonal bipyramid, corners with four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with five SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with six equivalent BaO8 hexagonal bipyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.10 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 three equivalent BaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent BaO8 hexagonal bipyramids. There is two shorter (1.62 Å) and two longer (1.68 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 two equivalent BaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. 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 distorted single-bond geometry to one Na1+, three equivalent Ba2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three equivalent Ba2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6PbO5 by Materials Project

Na6PbO5 crystallizes in the orthorhombic Cmcm 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 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one PbO5 trigonal bipyramid, edges with two equivalent NaO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent PbO5 trigonal bipyramids. There are three shorter (2.48 Å) and two longer (2.52 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO5 trigonal bipyramids, corners with four equivalent PbO5 trigonal bipyramids, edges with two equivalent NaO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are two shorter (2.28 Å) and two longer (2.33 Å) Na–O bond lengths. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and edges with four equivalent NaO5 trigonal bipyramids. There are one shorter (2.15 Å) and four longer (2.21 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Pb4+ atom. In the second O2- site, O2- is bonded to six Na1+ and one Pb4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa6Pb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cd3Si3O10 by Materials Project

Na2Cd3Si3O10 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 four SiO4 tetrahedra, corners with four equivalent CdO5 trigonal bipyramids, an edgeedge with one CdO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with two equivalent CdO6 octahedra, corners with four equivalent NaO5 square pyramids, corners with five SiO4 tetrahedra, corners with two equivalent CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 62–77°. There are a spread of Cd–O bond distances ranging from 2.26–2.38 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent CdO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, edges with two equivalent SiO4 tetrahedra, and edges with two equivalent CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.26–2.44 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 a cornercorner with one CdO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one SiO4 tetrahedra, corners with four equivalent CdO5 trigonal bipyramids, an edgeedge with one CdO6 octahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent NaO5 square pyramids, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent CdO5 trigonal bipyramids. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cd2+, and one Si4+ atom. In the second O2- site, O2- is bonded to three Cd2+ and one Si4+ atom to form distorted OCd3Si trigonal pyramids that share corners with two equivalent ONa2CdSi tetrahedra and corners with three equivalent OCd3Si trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Cd2+, and one Si4+ atom to form distorted ONa2CdSi tetrahedra that share a cornercorner with one ONa2CdSi tetrahedra, corners with two equivalent OCd3Si trigonal pyramids, and an edgeedge with one ONa2CdSi tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Cd2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ga3Si3NO14 by Materials Project

(Na4Ga3Si3O14)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonia molecules and one Na4Ga3Si3O14 framework. In the Na4Ga3Si3O14 framework, there are eight 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 GaO4 tetrahedra, corners with two SiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.67 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 2.30–2.51 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 2.30–2.36 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.77 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.37 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.36 Å. In the eighth 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 2.31–2.51 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three SiO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.82 Å) and three longer (1.83 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.83–1.87 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 corners with three GaO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There is one shorter (1.64 Å) and three longer (1.65 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 three GaO4 tetrahedra, a cornercorner with one GaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.70 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four GaO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.51 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, one Si4+, and one O2- atom. The O–O bond length is 1.52 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.48 Å. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ga3+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Ga3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2V2O5 by Materials Project

Na2V2O5 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.38–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one VO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.97 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.05 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.73–1.88 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.87 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one V4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg14O15 by Materials Project

RbNaMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.52–2.72 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four MgO5 square pyramids, corners with two equivalent NaO5 trigonal bipyramids, corners with three MgO5 trigonal bipyramids, and edges with four equivalent MgO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.17–2.48 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with four MgO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO6 octahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with five MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Mg–O bond distances ranging from 2.02–2.44 Å. In the fifth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (2.01 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–O bond distances ranging from 1.97–2.34 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, corners with four MgO5 trigonal bipyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.94–2.32 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with three MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four ONaMg5 octahedra, corners with four ORbNaMg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, edges with four equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with four ONaMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four ORb2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with four ONa2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–46°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, edges with seven ONaMg5 octahedra, and an edgeedge with one OMg5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Mg2+ atoms to form distorted ONa2Mg3 trigonal bipyramids that share corners with two equivalent ONaMg5 octahedra, corners with four ORb2Mg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent ORbNaMg3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. In the seventh O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ONa2Mg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent ORbNaMg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with four OMg6 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with six ONaMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 12–82°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with three ORb2Mg3 trigonal bipyramids, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the tenth O2- site, O2- is bonded to one Rb1+, one Na1+, and three Mg2+ atoms to form distorted ORbNaMg3 trigonal bipyramids that share corners with three ONaMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four equivalent ORbNaMg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–59°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one ORbNaMg3 trigonal bipyramid, edges with six ONaMg5 octahedra, edges with three OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg14BO15 by Materials Project

NaMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na is bonded to five O atoms to form NaO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Na–O bond distances ranging from 2.17–2.41 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent 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 octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 1.97–2.27 Å. In the second Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.00 Å) and two longer (2.17 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with seven MgO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Mg–O bond distances ranging from 1.98–2.27 Å. In the fifth Mg site, Mg is bonded in a square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four 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 2.10–2.26 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the eighth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with three equivalent MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Mg–O bond distances ranging from 1.96–2.31 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. B is bonded in a 3-coordinate geometry to five O atoms. There are a spread of B–O bond distances ranging from 1.48–2.21 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with four ONaMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four ONaMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with five ONa2Mg4 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with nine ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O site, O is bonded to two equivalent Na and four Mg atoms to form a mixture of edge and corner-sharing ONa2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5B octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with six ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded in a distorted square co-planar geometry to four Mg and two equivalent B atoms. In the tenth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with four equivalent ONaMg5 octahedra, edges with ten ONaMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–7°. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Mg and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VO4 by Materials Project

Na2VO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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, corners with two VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two NaO6 octahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the third 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 2.29–2.58 Å. In the fourth Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of V–O bond distances ranging from 1.71–1.88 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one V atom. In the second O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V tetrahedra. In the third O site, O is bonded to three Na and one V atom to form a mixture of edge and corner-sharing ONa3V trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two V atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one V atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the seventh O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V trigonal pyramids. In the eighth O site, O is bonded in a T-shaped geometry to three Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cu2Si5(H3O8)2 by Materials Project

Na2Cu2Si5(H3O8)2 crystallizes in the monoclinic Pc 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 five SiO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with five SiO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.24–2.49 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.68 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one NaO5 square pyramid, corners with five SiO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.59 Å. There are five 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 NaO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one CuO5 square pyramid, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one CuO5 square pyramid, corners with two equivalent NaO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–74°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one CuO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one CuO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.63–1.65 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.97 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 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg4(MoO4)6 by Materials Project

Na3Mg4(MoO4)6 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 to five O atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.24–2.36 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with six MoO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–70°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Mg, and one Mo atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Na, one Mg, and one Mo atom.

36 MATERIALS SCIENCE↗