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DOE OSTI2020

Materials Data on Na8Ga2O7 by Materials Project

Na8Ga2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight 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 2.28–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three NaO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–92°. There are a spread of Na–O bond distances ranging from 2.28–2.47 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two NaO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 93°. There are a spread of Na–O bond distances ranging from 2.27–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with eight NaO4 tetrahedra, edges with two NaO4 tetrahedra, and edges with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three GaO4 tetrahedra, corners with five NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of Na–O bond distances ranging from 2.28–2.49 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 2.31–2.72 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two GaO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with two NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of Na–O bond distances ranging from 2.23–2.54 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 2.35–2.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with six NaO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two NaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with seven NaO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.94 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing ONa5Ga octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 7–66°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing ONa5Ga octahedra. The corner-sharing octahedral tilt angles are 66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGaO2 by Materials Project

NaGaO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra and corners with eight equivalent GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONa2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONa2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGaO2 by Materials Project

NaGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two 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 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with eight GaO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two Ga3+ atoms to form distorted corner-sharing ONa2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Ga42O67 by Materials Project

Na8Ga42O67 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.12–2.24 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.89 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 2.32–2.87 Å. In the fourth Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Na–O bond distances ranging from 2.18–2.23 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.05–2.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.97 Å. In the eighth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.19 Å. There are forty-two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.34 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.21 Å. In the fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.21 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Ga–O bond distances ranging from 1.87–1.98 Å. In the sixth Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.84 Å. In the seventh Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.85 Å. In the eighth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.05 Å. In the ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the tenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.14 Å. In the eleventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ga–O bond length. In the thirteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.12 Å. In the fourteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.22 Å. In the fifteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.13 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the eighteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.14 Å. In the nineteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the twentieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.23 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the twenty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ga–O bond distances ranging from 1.89–1.92 Å. In the twenty-third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.81–1.95 Å. In the twenty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the twenty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. In the twenty-sixth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the twenty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twenty-eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.81–1.91 Å. In the twenty-ninth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.42 Å. In the thirtieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.26 Å. In the thirty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.31 Å. In the thirty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ga–O bond distances ranging from 1.89–2.01 Å. In the thirty-third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.23 Å. In the thirty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.21 Å. In the thirty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the thirty-sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ga–O bond distances ranging from 1.81–1.90 Å. In the thirty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Ga–O bond distances ranging from 1.78–1.96 Å. In the thirty-eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ga–O bond length. In the thirty-ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the fortieth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.33 Å. In the forty-first Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGa5O8 by Materials Project

NaGa5O8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are one shorter (2.06 Å) and three longer (2.14 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.41 Å) and one longer (2.46 Å) Na–O bond lengths. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.17 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (1.99 Å) and three longer (2.13 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.86 Å) and three longer (1.96 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ga–O bond lengths are 1.83 Å. In the fifth Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ga–O bond lengths are 1.78 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent Ga3+ atoms to form corner-sharing ONaGa3 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing ONaGa3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three equivalent Ga3+ atoms to form corner-sharing ONaGa3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ga11O17 by Materials Project

Na2Ga11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.45–3.07 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.29 Å) and two longer (2.39 Å) Na–O bond lengths. There are six inequivalent Ga+2.91+ sites. In the first Ga+2.91+ site, Ga+2.91+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.10 Å. In the second Ga+2.91+ site, Ga+2.91+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ga–O bond distances ranging from 1.93–1.95 Å. In the third Ga+2.91+ site, Ga+2.91+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. In the fourth Ga+2.91+ site, Ga+2.91+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra and edges with six GaO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Ga–O bond lengths. In the fifth Ga+2.91+ site, Ga+2.91+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.13 Å. In the sixth Ga+2.91+ site, Ga+2.91+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ga+2.91+ atoms to form distorted ONaGa3 tetrahedra that share corners with three ONaGa3 tetrahedra and an edgeedge with one ONa2Ga2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and three Ga+2.91+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ga+2.91+ atoms. In the eighth O2- site, O2- is bonded to two Na1+ and two equivalent Ga+2.91+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ga2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Na1+ and three Ga+2.91+ atoms to form distorted ONaGa3 tetrahedra that share corners with three ONaGa3 tetrahedra and a cornercorner with one ONa2Ga2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5GaO4 by Materials Project

Na5GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five 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 2.36–2.83 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 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the fourth 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 2.37–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.62 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 54–72°. In the second O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 54–70°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGa11O18 by Materials Project

NaGa11O18 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.95 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two GaO6 octahedra, corners with three GaO4 tetrahedra, and edges with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ga–O bond distances ranging from 1.94–2.15 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ga–O bond distances ranging from 1.93–2.08 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two GaO6 octahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. In the fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with four GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Ga–O bond distances ranging from 1.93–2.09 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with eight GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. In the seventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with eight GaO4 tetrahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ga–O bond distances ranging from 2.03–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to one Na and three Ga atoms to form corner-sharing ONaGa3 trigonal pyramids. In the second O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that share corners with two ONaGa3 trigonal pyramids and an edgeedge with one OGa4 trigonal pyramid. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Ga atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ga atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na and three Ga atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na and three Ga atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Ga atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na and three Ga atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Ga atoms.

36 MATERIALS SCIENCE↗