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DOE OSTI2020

Materials Data on Na6Zn3As4O19 by Materials Project

Na6Zn3As4O19 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two 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 three equivalent ZnO4 tetrahedra, corners with three AsO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.84 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–76°. There are a spread of Zn–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and edges with three equivalent NaO6 octahedra. There is one shorter (1.69 Å) and three longer (1.73 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.69 Å) and three longer (1.75 Å) As–O bond length. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.67 Å) and three longer (1.74 Å) As–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one As atom to form corner-sharing ONa3As tetrahedra. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Zn, and one As atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Zn, and one As atom. In the sixth O site, O is bonded to three equivalent Na and one As atom to form distorted corner-sharing ONa3As tetrahedra. In the seventh O site, O is bonded in a linear geometry to two Na atoms. In the eighth O site, O is bonded to three equivalent Na and one As atom to form distorted corner-sharing ONa3As tetrahedra. In the ninth O site, O is bonded to three equivalent Na and one As atom to form distorted corner-sharing ONa3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15W7N19 by Materials Project

Na15W7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.58–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.84 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with four WN4 tetrahedra, and an edgeedge with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.48–2.67 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 trigonal pyramids that share corners with three NaN4 tetrahedra, corners with three WN4 tetrahedra, an edgeedge with one NaN4 tetrahedra, and an edgeedge with one WN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.37–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.85 Å. In the sixth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with five WN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.37–2.79 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.75 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.34–2.65 Å. In the ninth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with five WN4 tetrahedra, corners with two equivalent NaN4 trigonal pyramids, and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.35–2.82 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–3.08 Å. In the eleventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.37–2.65 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–3.07 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.73 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.81 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (2.33 Å) and two longer (2.87 Å) Na–N bond lengths. In the sixteenth Na1+ site, Na1+ is bonded in a distorted linear geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–3.12 Å. There are seven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.93 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra, corners with three WN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of W–N bond distances ranging from 1.81–1.93 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra, corners with three equivalent NaN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of W–N bond distances ranging from 1.82–1.96 Å. In the fifth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.81–1.91 Å. In the sixth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra, corners with four NaN4 tetrahedra, a cornercorner with one NaN4 trigonal pyramid, and an edgeedge with one NaN4 trigonal pyramid. There is two shorter (1.82 Å) and two longer (1.96 Å) W–N bond length. In the seventh W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with three NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two W6+ atoms. In the third N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W trigonal bipyramids that share corners with two NNa4W square pyramids, corners with two NNa4W trigonal bipyramids, a cornercorner with one NNa2W2 trigonal pyramid, and an edgeedge with one NNa4W square pyramid. In the fourth N3- site, N3- is bonded to two Na1+ and two W6+ atoms to form distorted NNa2W2 trigonal pyramids that share a cornercorner with one NNa4W square pyramid, a cornercorner with one NNa4W trigonal bipyramid, and an edgeedge with one NNa3W2 trigonal bipyramid. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two W6+ atoms. In the sixth N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W square pyramids that share corners with three NNa4W trigonal bipyramids, an edgeedge with one NNa4W square pyramid, and an edgeedge with one NNa3W2 trigonal bipyramid. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the eighth N3- site, N3- is bonded to three Na1+ and two W6+ atoms to form a mixture of distorted edge and corner-sharing NNa3W2 trigonal bipyramids. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two W6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to five Na1+ and one W6+ atom. In the thirteenth N3- site, N3- is bonded to three Na1+ and two W6+ atoms to form distorted NNa3W2 trigonal bipyramids that share corners with two NNa3W2 trigonal bipyramids, edges with two NNa3W2 trigonal bipyramids, and an edgeedge with one NNa2W2 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to three Na1+ and two W6+ atoms to form NNa3W2 trigonal bipyramids that share corners with two NNa3W2 trigonal bipyramids and edges with two NNa4W trigonal bipyramids. In the fifteenth N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W square pyramids that share corners with three NNa4W trigonal bipyramids, a cornercorner with one NNa2W2 trigonal pyramid, and an edgeedge with one NNa4W trigonal bipyramid. In the sixteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two W6+ atoms. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and two W6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the nineteenth N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W trigonal bipyramids that share corners with two equivalent NNa4W square pyramids, a cornercorner with one NNa4W trigonal bipyramid, and edges with two NNa3W2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cl2 by Materials Project

Na3Cl2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Cl atoms. Both Na–Na bond lengths are 3.36 Å. There are a spread of Na–Cl bond distances ranging from 2.95–3.23 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Na–Cl bond lengths are 3.13 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to ten Na atoms. Both Na–Na bond lengths are 3.71 Å. Cl is bonded in a body-centered cubic geometry to eight Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La by Materials Project

Na3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent La atoms to form distorted NaNa8La4 cuboctahedra that share corners with four equivalent LaNa12 cuboctahedra, corners with fourteen NaNa8La4 cuboctahedra, edges with six equivalent LaNa12 cuboctahedra, edges with twelve NaNa8La4 cuboctahedra, faces with four equivalent LaNa12 cuboctahedra, and faces with sixteen NaNa8La4 cuboctahedra. There are six shorter (3.62 Å) and two longer (3.92 Å) Na–Na bond lengths. There are two shorter (3.72 Å) and two longer (3.77 Å) Na–La bond lengths. In the second Na site, Na is bonded to eight equivalent Na and four equivalent La atoms to form distorted NaNa8La4 cuboctahedra that share corners with four equivalent LaNa12 cuboctahedra, corners with fourteen NaNa8La4 cuboctahedra, edges with six equivalent LaNa12 cuboctahedra, edges with twelve equivalent NaNa8La4 cuboctahedra, faces with four equivalent LaNa12 cuboctahedra, and faces with sixteen NaNa8La4 cuboctahedra. There are two shorter (3.72 Å) and two longer (3.77 Å) Na–La bond lengths. In the third Na site, Na is bonded to eight equivalent Na and four equivalent La atoms to form distorted NaNa8La4 cuboctahedra that share corners with four equivalent LaNa12 cuboctahedra, corners with fourteen NaNa8La4 cuboctahedra, edges with six equivalent LaNa12 cuboctahedra, edges with twelve equivalent NaNa8La4 cuboctahedra, faces with four equivalent LaNa12 cuboctahedra, and faces with sixteen NaNa8La4 cuboctahedra. There are two shorter (3.72 Å) and two longer (3.77 Å) Na–La bond lengths. La is bonded to twelve Na atoms to form LaNa12 cuboctahedra that share corners with six equivalent LaNa12 cuboctahedra, corners with twelve NaNa8La4 cuboctahedra, edges with eighteen NaNa8La4 cuboctahedra, faces with eight equivalent LaNa12 cuboctahedra, and faces with twelve NaNa8La4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si3B(O3F)4 by Materials Project

Na4Al3BSi3(O3F)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. The Na–F bond length is 2.71 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. There are one shorter (2.26 Å) and one longer (2.73 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.85 Å. There are one shorter (2.31 Å) and one longer (2.76 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. There are one shorter (2.24 Å) and one longer (2.68 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.98 Å. There are one shorter (2.30 Å) and one longer (3.06 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.56 Å. The Na–F bond length is 2.81 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. There are one shorter (2.32 Å) and one longer (2.94 Å) Na–F bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. The Na–F bond length is 2.19 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- and one F1- atom to form AlO4F trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.89 Å. The Al–F bond length is 1.97 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- and one F1- atom to form AlO4F trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.92 Å. The Al–F bond length is 1.85 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a bent 120 degrees geometry to two F1- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three F1- atoms. There are a spread of B–F bond distances ranging from 1.32–1.34 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 four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO4F trigonal bipyramids. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO4F trigonal bipyramids. 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 AlO4 tetrahedra and corners with two AlO4F trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO4F trigonal bipyramids. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two Na1+ and one B3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Na1+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Na1+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15Mo7N19 by Materials Project

Na15Mo7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.60–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.76 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with four MoN4 tetrahedra, and an edgeedge with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.48–2.68 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 trigonal pyramids that share corners with three NaN4 tetrahedra, corners with three MoN4 tetrahedra, an edgeedge with one NaN4 tetrahedra, and an edgeedge with one MoN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.37–2.54 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.79 Å. In the sixth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with five MoN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.38–2.71 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.69 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.35–2.60 Å. In the ninth Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with five MoN4 tetrahedra, corners with two equivalent NaN4 trigonal pyramids, and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.36–2.74 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–3.06 Å. In the eleventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–2.60 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–3.06 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.74 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–2.81 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.32–3.16 Å. In the sixteenth Na1+ site, Na1+ is bonded in a distorted linear geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–3.08 Å. There are seven inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.79–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.78–1.93 Å. In the third Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra, corners with three MoN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.80–1.93 Å. In the fourth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two MoN4 tetrahedra, corners with three equivalent NaN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.80–1.97 Å. In the fifth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.79–1.91 Å. In the sixth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two MoN4 tetrahedra, corners with four NaN4 tetrahedra, a cornercorner with one NaN4 trigonal pyramid, and an edgeedge with one NaN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.80–1.97 Å. In the seventh Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two MoN4 tetrahedra and corners with three NaN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.81–1.96 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Mo6+ atoms. In the third N3- site, N3- is bonded to four Na1+ and one Mo6+ atom to form distorted corner-sharing NNa4Mo trigonal bipyramids. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Mo6+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Mo6+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to five Na1+ and one Mo6+ atom. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the eighth N3- site, N3- is bonded to three Na1+ and two Mo6+ atoms to form distorted corner-sharing NNa3Mo2 trigonal bipyramids. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Mo6+ atoms. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the thirteenth N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Mo6+ atoms. In the fourteenth N3- site, N3- is bonded to three Na1+ and two Mo6+ atoms to form NNa3Mo2 trigonal bipyramids that share a cornercorner with one NNa3Mo2 trigonal bipyramid and an edgeedge with one NNa4Mo trigonal bipyramid. In the fifteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the sixteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Mo6+ atoms. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to one Na1+ and two Mo6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the nineteenth N3- site, N3- is bonded to four Na1+ and one Mo6+ atom to form distorted NNa4Mo trigonal bipyramids that share a cornercorner with one NNa4Mo trigonal bipyramid and an edgeedge with one NNa3Mo2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2C4SO16 by Materials Project

Na4Sn2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.36–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 85–89°. There are a spread of Na–O bond distances ranging from 2.29–2.65 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 2.30–2.86 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 2.34–2.79 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–89°. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. In the seventh 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 2.33–2.76 Å. In the eighth 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 2.37–2.70 Å. In the ninth 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 2.26–2.66 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 81–88°. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–84°. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–88°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–85°. There are a spread of Na–O bond distances ranging from 2.43–2.61 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There are a spread of Na–O bond distances ranging from 2.28–2.61 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.42–2.54 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.56 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.36–2.63 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.15 Å. In the sixth Sn3+ site, Sn3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.38–2.60 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.35 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.35 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ca2P8O35 by Materials Project

Na4Ca2P8O35 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first 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 2.27–2.81 Å. In the second 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 2.24–2.71 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.59 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent P atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighteenth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.68 Å. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15Cr7N19 by Materials Project

Na15Cr7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–3.02 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.88 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.70 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.41–2.74 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.87 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.59 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.65 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.98 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.48 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–3.07 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.33–3.07 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Na–N bond distances ranging from 2.55–3.12 Å. There are seven inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.66 Å) and three longer (1.78 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.82 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.82 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.85 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.82 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.84 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.85 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+ and two Cr6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the tenth N3- site, N3- is bonded in a distorted octahedral geometry to five Na1+ and one Cr6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+ and two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to one Na1+ and two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Na1+ and one Cr6+ atom. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15Re7N19 by Materials Project

Na15Re7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.86 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four ReN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.55–2.63 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.41–2.83 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.37–3.08 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.53 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.85 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.80 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.72 Å. In the twelfth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.49–2.66 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.99 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.89 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted linear geometry to four N3- atoms. There are two shorter (2.34 Å) and two longer (3.00 Å) Na–N bond lengths. In the sixteenth Na1+ site, Na1+ is bonded to six N3- atoms to form distorted NaN6 octahedra that share corners with six ReN4 tetrahedra and edges with two equivalent ReN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.73–3.00 Å. There are seven inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one NaN6 octahedra, a cornercorner with one NaN4 tetrahedra, and corners with three ReN4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Re–N bond distances ranging from 1.79–1.93 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.78–1.97 Å. In the third Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–1.89 Å. In the fourth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.80–1.92 Å. In the fifth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one NaN6 octahedra, corners with three ReN4 tetrahedra, and an edgeedge with one NaN6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–N bond distances ranging from 1.78–1.92 Å. In the sixth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–2.00 Å. In the seventh Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one NaN6 octahedra, a cornercorner with one NaN4 tetrahedra, and corners with two ReN4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There is two shorter (1.80 Å) and two longer (1.91 Å) Re–N bond length. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded to five Na1+ and one Re6+ atom to form distorted corner-sharing NNa5Re octahedra. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Re6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Re6+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Re6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Na1+ and two Re6+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Re6+ atom. In the eighth N3- site, N3- is bonded to three Na1+ and two Re6+ atoms to form distorted NNa3Re2 trigonal bipyramids that share a cornercorner with one NNa3Re2 trigonal bipyramid and an edgeedge with one NNa5Re octahedra. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to four Na1+ and one Re6+ atom. In the tenth N3- site, N3- is bonded to five Na1+ and one Re6+ atom to form distorted edge-sharing NNa5Re octahedra. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Re6+ atoms. In the twelfth N3- site, N3- is bonded to four Na1+ and one Re6+ atom to form distorted NNa4Re trigonal bipyramids that share corners with two equivalent NNa5Re octahedra, a cornercorner with one NNa4Re trigonal bipyramid, and an edgeedge with one NNa4Re trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–73°. In the thirteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Re6+ atoms. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Re6+ atoms. In the fifteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+ and two Re6+ atoms. In the seventeenth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Re6+ atoms. In the eighteenth N3- site, N3- is bonded in a 4-coordinate geometry to five Na1+ and one Re6+ atom. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaP2O11 by Materials Project

Na2CaP2O11 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.84 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.80 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.41 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra, a cornercorner with one NaO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent NaO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the eighth O site, O is bonded in an L-shaped geometry to one Na and one Ca atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO12 by Materials Project

Na2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 1.98–2.03 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom. The O–O bond length is 1.52 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.51 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the ninth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Na, one W, and one O atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5TbO6 by Materials Project

Na5TbO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c 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 NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.44 Å) and four longer (2.45 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. All Na–O bond lengths are 2.45 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. In the fourth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. Tb is bonded to six O atoms to form TbO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tb–O bond lengths are 2.26 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Na and one Tb atom to form a mixture of corner and edge-sharing ONa5Tb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to five Na and one Tb atom to form a mixture of corner and edge-sharing ONa5Tb octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O site, O is bonded to five Na and one Tb atom to form a mixture of corner and edge-sharing ONa5Tb octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al3Si3HNO12 by Materials Project

Na2Al3Si3NHO12 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first 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 2.23–2.69 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.97 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and an edgeedge with one SiHNO2 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.90 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to one N, one H, and two O atoms to form SiHNO2 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. The Si–N bond length is 1.79 Å. The Si–H bond length is 1.49 Å. There is one shorter (1.63 Å) and one longer (1.79 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiHNO2 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. N is bonded in a single-bond geometry to one Si atom. H is bonded in a single-bond geometry to one Si atom. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a water-like geometry to one Na and one Al atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Al and two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a water-like geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a water-like geometry to one Na and one Al atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B4O11 by Materials Project

Na2B4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.95 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.82 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two equivalent O atoms. There is one shorter (1.23 Å) and one longer (1.98 Å) O–O bond length. In the third O site, O is bonded in a 4-coordinate geometry to two Na and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na and one B atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two equivalent O atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zr2Ge5O17 by Materials Project

Na4Zr2Ge5O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first 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 2.32–2.64 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.75 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Zr, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the third O site, O is bonded to two equivalent Na, one Zr, and one Ge atom to form distorted edge-sharing ONa2ZrGe trigonal pyramids. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Ge atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5V3O12 by Materials Project

Na5V3O12 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.89 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 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 six equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is two shorter (1.67 Å) and two longer (1.85 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–74°. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three Na and one V atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na and two V atoms. In the third O site, O is bonded to three Na and one V atom to form distorted corner-sharing ONa3V tetrahedra. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one V atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Na and one V atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn2P2O11 by Materials Project

Na2Zn2P2O11 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the second 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 2.33–2.68 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zn, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one O atom.

36 MATERIALS SCIENCE↗