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DOE OSTI2020

Materials Data on Na7Al12Si12H6ClO48 by Materials Project

Na7Al12Si12H6O48Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.92 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.92 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 2.34–2.78 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.38 Å. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. The Na–Cl bond length is 2.55 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one H, three O, and one Cl atom. The Na–H bond length is 2.60 Å. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. The Na–Cl bond length is 2.53 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.88 Å. In the second Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.91 Å. In the third Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.95 Å. In the fourth Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.90 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.92 Å. In the eighth Al site, Al is bonded to four O 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 ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.78 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.91 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third 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 1.61–1.65 Å. In the fourth 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 1.62–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the sixth 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 1.59–1.77 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.57–1.73 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.59–1.76 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one 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 linear geometry to one Al and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-sixth

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe(SO5)3 by Materials Project

Na3Fe(SO5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine 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 2.35–2.81 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 2.36–2.81 Å. In the third 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 2.35–2.81 Å. In the fourth 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 2.36–2.88 Å. In the fifth 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 2.36–2.87 Å. In the sixth 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 2.36–2.88 Å. In the seventh 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 2.32–2.85 Å. In the eighth 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 2.32–2.84 Å. In the ninth 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 2.32–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Fe–O bond lengths. There are nine inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are forty-five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one S atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one S atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one S atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one S atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one S atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and one S atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one S atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and one S atom. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one S atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one S atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one S atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to two Na and one S atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to two Na and one S atom. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to two Na and one S atom. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the thirty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the thirty-eighth O site, O is bonded in a water-like geometry to two Na atoms. In the thirty-ninth O site, O is bonded in a water-like geometry to two Na atoms. In the fortieth O site, O is bonded in a water-like geometry to two Na atoms. In the forty-first O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-third O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-fifth O site, O is bonded in a bent 120 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na17CaN6 by Materials Project

Na17Ba14CaN6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to six Na and six Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six NBa5Ca octahedra, edges with two equivalent NBa5Ca octahedra, and faces with two equivalent NaBa5Na7 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Na–Na bond distances ranging from 3.71–3.98 Å. There are a spread of Na–Ba bond distances ranging from 4.28–4.43 Å. In the second Na site, Na is bonded to seven Na and five Ba atoms to form distorted NaBa5Na7 cuboctahedra that share a cornercorner with one NaBa5Na7 cuboctahedra, corners with five NBa5Ca octahedra, an edgeedge with one NaBa5Na7 cuboctahedra, an edgeedge with one NBa5Ca octahedra, and a faceface with one NaBa6Na6 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Na–Na bond distances ranging from 3.66–3.98 Å. There are a spread of Na–Ba bond distances ranging from 4.28–4.46 Å. In the third Na site, Na is bonded in a 10-coordinate geometry to four Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.66–3.91 Å. There are a spread of Na–Ba bond distances ranging from 4.21–4.31 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to five Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.63–4.02 Å. There are a spread of Na–Ba bond distances ranging from 3.98–4.28 Å. In the fifth Na site, Na is bonded in a 10-coordinate geometry to seven Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.56–4.01 Å. There are a spread of Na–Ba bond distances ranging from 4.22–4.37 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to four Na and three Ba atoms. There are one shorter (3.63 Å) and one longer (3.83 Å) Na–Na bond lengths. There are a spread of Na–Ba bond distances ranging from 4.01–4.33 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to six Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.63–3.90 Å. There are a spread of Na–Ba bond distances ranging from 4.03–4.28 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to seven Na and one Ba atom. There are one shorter (3.61 Å) and one longer (3.84 Å) Na–Na bond lengths. The Na–Ba bond length is 4.19 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to six Na and two Ba atoms. There are one shorter (4.28 Å) and one longer (4.32 Å) Na–Ba bond lengths. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are two shorter (2.77 Å) and one longer (2.80 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are one shorter (2.77 Å) and two longer (2.79 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to one Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.79 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.79–2.81 Å. In the fifth Ba site, Ba is bonded in a single-bond geometry to five Na and one N atom. The Ba–N bond length is 2.50 Å. In the sixth Ba site, Ba is bonded in a single-bond geometry to five Na and one N atom. The Ba–N bond length is 2.52 Å. In the seventh Ba site, Ba is bonded in a single-bond geometry to six Na and one N atom. The Ba–N bond length is 2.51 Å. Ca is bonded in an octahedral geometry to six N atoms. All Ca–N bond lengths are 2.56 Å. There are three inequivalent N sites. In the first N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two NaBa6Na6 cuboctahedra, a cornercorner with one NBa5Ca octahedra, an edgeedge with one NaBa5Na7 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with four NaBa6Na6 cuboctahedra, a cornercorner with one NBa5Ca octahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa5Na7 cuboctahedra, a cornercorner with one NBa5Ca octahedra, an edgeedge with one NaBa6Na6 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11TiNb2Si4(PO13)2 by Materials Project

Na11TiNb2Si4(PO13)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with two NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with two NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Na–O bond distances ranging from 2.29–2.60 Å. In the third Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Na–O bond distances ranging from 2.36–2.86 Å. In the fourth Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Na–O bond distances ranging from 2.34–2.86 Å. In the fifth 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 2.28–2.68 Å. In the sixth 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 2.28–2.68 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two NbO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.95 Å. In the ninth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.94 Å. In the tenth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the eleventh Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with four SiO4 tetrahedra, and edges with six NaO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.74–2.14 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Nb–O bond distances ranging from 1.80–2.28 Å. In the second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Nb–O bond distances ranging from 1.80–2.28 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–67°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Nb, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Nb, and one P atom. In the third O site, O is bonded in a distorted tetrahedral geometry to three Na and one P atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to three Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Na, one Nb, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Na, one Nb, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one Ti atom. In the eighteenth O site, O is bonded to three Na and one Ti atom to form distorted corner-sharing ONa3Ti tetrahedra. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one Nb atom. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one Nb atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the twenty-fifth O site, O is bonded to two Na, one Ti, and one Si atom to form distorted corner-sharing ONa2TiSi tetrahedra. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7(FeO4)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26Ge14Au41 by Materials Project

Na26Au41Ge14 is beta Uranium-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to three Na, nine Au, and three Ge atoms. There are a spread of Na–Na bond distances ranging from 3.09–3.58 Å. There are a spread of Na–Au bond distances ranging from 3.09–3.42 Å. There are one shorter (3.32 Å) and two longer (3.33 Å) Na–Ge bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, eleven Au, and two equivalent Ge atoms. Both Na–Na bond lengths are 3.02 Å. There are a spread of Na–Au bond distances ranging from 3.11–3.36 Å. Both Na–Ge bond lengths are 3.31 Å. In the third Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.06 Å. There are a spread of Na–Au bond distances ranging from 3.12–3.23 Å. There are one shorter (3.18 Å) and two longer (3.28 Å) Na–Ge bond lengths. In the fourth Na site, Na is bonded in a 9-coordinate geometry to two equivalent Na, nine Au, and four Ge atoms. Both Na–Na bond lengths are 3.11 Å. There are a spread of Na–Au bond distances ranging from 3.08–3.19 Å. There are two shorter (3.16 Å) and two longer (3.32 Å) Na–Ge bond lengths. In the fifth Na site, Na is bonded in a 7-coordinate geometry to one Na and seven Au atoms. There are a spread of Na–Au bond distances ranging from 3.09–3.25 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to four Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.26 Å. There are a spread of Na–Au bond distances ranging from 3.14–3.48 Å. There are one shorter (3.26 Å) and two longer (3.45 Å) Na–Ge bond lengths. In the seventh Na site, Na is bonded in a 5-coordinate geometry to four Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.29 Å. There are a spread of Na–Au bond distances ranging from 3.14–3.57 Å. There are two shorter (3.31 Å) and one longer (3.37 Å) Na–Ge bond lengths. There are nine inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.92 Å. The Au–Ge bond length is 2.56 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.84 Å. The Au–Ge bond length is 2.55 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are a spread of Au–Au bond distances ranging from 2.86–3.03 Å. There are one shorter (2.59 Å) and one longer (2.64 Å) Au–Ge bond lengths. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.92 Å. The Au–Ge bond length is 2.57 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. Both Au–Au bond lengths are 2.86 Å. There are a spread of Au–Ge bond distances ranging from 2.61–2.90 Å. In the sixth Au site, Au is bonded in a cuboctahedral geometry to twelve Au atoms. In the seventh Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two equivalent Ge atoms. There are one shorter (2.73 Å) and four longer (3.09 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 3.25 Å. In the eighth Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two equivalent Ge atoms. The Au–Au bond length is 2.80 Å. Both Au–Ge bond lengths are 3.23 Å. In the ninth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. The Au–Au bond length is 2.91 Å. There are one shorter (2.58 Å) and one longer (2.70 Å) Au–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three Na, four equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Na and six Au atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to four Na and five Au atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to six Na and six Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17(WO3)19 by Materials Project

Na17(WO3)19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.83 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.87 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.87 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.84 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.87 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.84 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.86 Å. In the eighth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.86 Å. In the ninth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.85 Å. In the tenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.87 Å. In the eleventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.86 Å. In the twelfth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.86 Å. In the thirteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.85 Å. In the fourteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.85 Å. In the fifteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.83 Å. In the sixteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.85 Å. In the seventeenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.84 Å. There are nineteen inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.95–2.06 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.90–2.05 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.91–2.07 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded to four Na and two W atoms to form distorted ONa4W2 octahedra that share corners with twelve ONa4W2 octahedra, corners with ten ONa3W2 square pyramids, edges with three ONa4W2 octahedra, an edgeedge with one ONa3W2 square pyramid, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to four Na and two W atoms to form distorted ONa4W2 octahedra that share corners with thirteen ONa4W2 octahedra, corners with nine ONa3W2 square pyramids, edges with four ONa4W2 octahedra, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–62°. In the third O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with thirteen ONa4W2 octahedra, corners with six ONa3W2 square pyramids, edges with two ONa4W2 octahedra, edges with four ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with thirteen ONa4W2 octahedra, corners with six ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with thirteen ONa4W2 octahedra, corners with six ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zn7Sn12 by Materials Project

Na20Zn7Sn12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are ten inequivalent Na sites. In the first Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa4Sn2 octahedra, corners with three equivalent NaNaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–84°. There are a spread of Na–Sn bond distances ranging from 3.34–3.57 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six Na, four Zn, and five Sn atoms. There are a spread of Na–Na bond distances ranging from 3.54–3.91 Å. There are a spread of Na–Zn bond distances ranging from 3.25–3.41 Å. There are a spread of Na–Sn bond distances ranging from 3.22–3.66 Å. In the third Na site, Na is bonded to one Na and four Sn atoms to form distorted NaNaSn4 tetrahedra that share corners with two equivalent ZnNa4Sn2 octahedra, corners with three equivalent NaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–85°. There are a spread of Na–Sn bond distances ranging from 3.33–3.53 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. There are one shorter (3.34 Å) and one longer (3.56 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.30–3.43 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. There are one shorter (3.28 Å) and one longer (3.47 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.37–3.44 Å. In the sixth Na site, Na is bonded in a distorted trigonal planar geometry to one Zn and two equivalent Sn atoms. The Na–Zn bond length is 2.98 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Na–Sn bond lengths. In the seventh Na site, Na is bonded in a 2-coordinate geometry to one Na, three Zn, and six Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.33–3.36 Å. There are a spread of Na–Sn bond distances ranging from 3.21–3.68 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to two equivalent Na, three Zn, and five Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.40 Å. There are a spread of Na–Sn bond distances ranging from 3.23–3.52 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to one Zn and four Sn atoms. The Na–Zn bond length is 3.28 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.45 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to one Zn and five Sn atoms. The Na–Zn bond length is 3.48 Å. There are a spread of Na–Sn bond distances ranging from 3.39–3.59 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Na, one Zn, and five Sn atoms. The Zn–Zn bond length is 2.84 Å. There are a spread of Zn–Sn bond distances ranging from 2.67–3.12 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.79 Å. There are a spread of Zn–Sn bond distances ranging from 2.81–3.01 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.75 Å. There are a spread of Zn–Sn bond distances ranging from 2.85–2.92 Å. In the fourth Zn site, Zn is bonded to four Na and two equivalent Sn atoms to form distorted ZnNa4Sn2 octahedra that share corners with eight NaSn4 tetrahedra. Both Zn–Sn bond lengths are 2.60 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.97–3.03 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to six Na, three Zn, and two Sn atoms. The Sn–Sn bond length is 3.00 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to nine Na, two Zn, and one Sn atom. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si3ClO16 by Materials Project

Na4Al3Si3O16Cl 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 in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–3.01 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.36–3.09 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are three shorter (2.37 Å) and one longer (2.38 Å) Na–O bond lengths. In the sixth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.76 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.98 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 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 is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighteenth O site, O is bonded in a water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.49 Å. In the twenty-eighth O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.49 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to three Na and one Cl atom. The O–Cl bond length is 2.30 Å. In the thirty-second O site, O is bonded in a 2-coordinate geometry to two Na and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na21CaN6 by Materials Project

Na21Ba14CaN6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to six Na and two equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.61–3.97 Å. Both Na–Ba bond lengths are 4.27 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to six Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.55–3.81 Å. There are a spread of Na–Ba bond distances ranging from 4.25–4.46 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to five Na and four Ba atoms. The Na–Na bond length is 3.92 Å. There are a spread of Na–Ba bond distances ranging from 4.04–4.17 Å. In the fourth Na site, Na is bonded to four Na and eight Ba atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent NBa5Ca octahedra, faces with four NaBa8Na4 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are two shorter (3.64 Å) and two longer (3.81 Å) Na–Na bond lengths. There are a spread of Na–Ba bond distances ranging from 4.03–4.44 Å. In the fifth Na site, Na is bonded to four Na and eight Ba atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent NBa5Ca octahedra, faces with four equivalent NaBa8Na4 cuboctahedra, and faces with four equivalent NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (3.55 Å) and two longer (3.81 Å) Na–Na bond lengths. There are four shorter (4.09 Å) and four longer (4.47 Å) Na–Ba bond lengths. In the sixth Na site, Na is bonded in a 12-coordinate geometry to eight Na and four Ba atoms. There are a spread of Na–Na bond distances ranging from 3.75–3.95 Å. There are a spread of Na–Ba bond distances ranging from 4.26–4.49 Å. In the seventh Na site, Na is bonded in a 11-coordinate geometry to five Na and six Ba atoms. There are a spread of Na–Ba bond distances ranging from 4.15–4.35 Å. In the eighth Na site, Na is bonded in a 10-coordinate geometry to six Na and four Ba atoms. There are two shorter (4.35 Å) and two longer (4.38 Å) Na–Ba bond lengths. In the ninth Na site, Na is bonded in a 8-coordinate geometry to seven Na and one Ba atom. The Na–Na bond length is 3.57 Å. The Na–Ba bond length is 4.17 Å. There are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to seven Na and one N atom. The Ba–N bond length is 2.52 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to six Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.83 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to four Na and three N atoms. There are one shorter (2.79 Å) and two longer (2.81 Å) Ba–N bond lengths. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to five Na and three N atoms. There are two shorter (2.75 Å) and one longer (2.83 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.53 Å. Ca is bonded in an octahedral geometry to six N atoms. There are four shorter (2.57 Å) and two longer (2.58 Å) Ca–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa8Na4 cuboctahedra, a cornercorner with one NBa5Ca octahedra, faces with two equivalent NaBa8Na4 cuboctahedra, and faces with four equivalent NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa8Na4 cuboctahedra, a cornercorner with one NBa5Ca octahedra, faces with two NaBa8Na4 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9LiFe10(SiO3)20 by Materials Project

Na9LiFe10(SiO3)20 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.28–2.50 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the tenth O site, O is bonded to one Li, two Fe, and one Si atom to form distorted edge-sharing OLiFe2Si tetrahedra. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, one Li, and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-fifth O site, O is bonded to one Li, two Fe, and one Si atom to form distorted edge-sharing OLiFe2Si tetrahedra. The O–Si bond length is 1.65 Å. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to two Na

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12DyY3H48(CO5)12 by Materials Project

Na12DyY3H48(CO5)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.35–2.56 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 2.35–2.56 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 2.35–2.56 Å. In the fourth 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 2.35–2.56 Å. In the fifth 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 2.35–2.56 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the seventh 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 2.35–2.56 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the tenth 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 2.35–2.56 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.37–2.49 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.50 Å. There are ten inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are thirty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventeenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eighteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the nineteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twentieth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-sixth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-seventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-eighth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-ninth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirtieth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. The O–C bond length is 1.29 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Dy, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. The O–H bond length is 0.97 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Na, one Dy, one C, and one H atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Zr3Si12SnO40 by Materials Project

Na8Zr3SnSi12O40 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 in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.57 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. In the fourth 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 2.40–2.49 Å. In the fifth 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 2.40–3.02 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 2.40–2.87 Å. In the seventh 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 2.41–2.78 Å. In the eighth 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 2.41–2.92 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Sn and one Si atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na22CaFe6P12(O8F)6 by Materials Project

Na22CaFe6P12(O8F)6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are ten 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 2.29–2.59 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 2.28–2.53 Å. In the third Na site, Na is bonded to three equivalent O and three equivalent F atoms to form distorted NaO3F3 octahedra that share corners with three equivalent FeO5F octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. All Na–O bond lengths are 2.46 Å. All Na–F bond lengths are 2.50 Å. In the fourth Na site, Na is bonded to three equivalent O and three equivalent F atoms to form distorted NaO3F3 octahedra that share corners with three equivalent FeO5F octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent NaO5F octahedra. The corner-sharing octahedral tilt angles are 20°. All Na–O bond lengths are 2.51 Å. All Na–F bond lengths are 2.47 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. All Na–O bond lengths are 2.54 Å. In the sixth Na site, Na is bonded to five O and one F atom to form distorted NaO5F octahedra that share corners with five PO4 tetrahedra, an edgeedge with one NaO3F3 octahedra, and edges with two equivalent FeO5F octahedra. There are a spread of Na–O bond distances ranging from 2.25–2.62 Å. The Na–F bond length is 2.36 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. The Na–F bond length is 2.46 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O and three equivalent F atoms. There are three shorter (2.52 Å) and three longer (2.86 Å) Na–O bond lengths. All Na–F bond lengths are 2.37 Å. In the ninth Na site, Na is bonded in a 4-coordinate geometry to four O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. There are one shorter (2.37 Å) and one longer (2.74 Å) Na–F bond lengths. In the tenth Na site, Na is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. There are one shorter (2.31 Å) and one longer (2.67 Å) Na–F bond lengths. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Ca–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share a cornercorner with one NaO3F3 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. The Fe–F bond length is 2.09 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share a cornercorner with one NaO3F3 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent NaO5F octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. The Fe–F bond length is 2.02 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO5F octahedra, a cornercorner with one CaO6 octahedra, and corners with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO5F octahedra, a cornercorner with one CaO6 octahedra, and corners with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 36–74°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO3F3 octahedra and corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NaO3F3 octahedra and corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one P atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal pyramidal geometry to two Na, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to three Na, one Fe, and one P atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the second F site, F is bonded in a 5-coordinate geometry to four Na and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Al11Si13(AgO16)3 by Materials Project

Na8Al11Si13(AgO16)3 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 in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.71 Å. In the third Na site, Na is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.16 Å) and one longer (2.20 Å) Na–O bond lengths. In the fourth 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 2.16–2.45 Å. In the fifth 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 2.23–2.93 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.81 Å. In the seventh 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 2.22–2.90 Å. In the eighth Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.75 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.43 Å. In the second Ag site, Ag is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.72 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.55 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.76 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eleventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a linear geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to one Na, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Al atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Al atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Na and two Al atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Na and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal bipyramidal geometry to three Na and two Al atoms. In the thirty-fifth O site, O is bonded in a 2-coordinate geometry to three Na and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted linear geometry to one Na and two Al atoms. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si ato

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7V(W3O19)2 by Materials Project

Na7V(W3O19)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 2.24–2.44 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.95 Å. In the fifth 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 2.29–2.86 Å. In the sixth 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 2.29–2.88 Å. In the seventh 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 2.34–2.56 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.32 Å. There are six inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one NaO5 square pyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.78–2.23 Å. In the second W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one NaO5 square pyramid and edges with two WO6 octahedra. There are a spread of W–O bond distances ranging from 1.79–2.24 Å. In the third W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one NaO5 square pyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.77–2.20 Å. In the fourth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.21 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.22 Å. In the sixth W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one V and two W atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one V, and one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fifth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. 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 water-like geometry to two Na atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the twelfth 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 thirteenth O site, O is bonded in a trigonal pyramidal geometry to one V and three W atoms. In the fourteenth O site, O is bonded in a water-like geometry to two W atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one W atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. In the seventeenth O site, O is bonded in a T-shaped geometry to two Na and one O atom. The O–O bond length is 1.33 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two W atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to one Na, one V, and three W atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one W atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one W atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two W atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Na and one W atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one V and two W atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to two Na atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Na, one V, and one W atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the thirty-sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the thirty-seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7TiNb2Si4P2O29F by Materials Project

Na7TiNb2Si4P2O25F(O2)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four water molecules and one Na7TiNb2Si4P2O25F framework. In the Na7TiNb2Si4P2O25F framework, there are seven inequivalent Na sites. In the first Na site, Na is bonded to five O and one F atom to form NaO5F octahedra that share corners with two NaO8 hexagonal bipyramids, a cornercorner with one NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Na–O bond distances ranging from 2.29–2.56 Å. The Na–F bond length is 2.37 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the third Na site, Na is bonded to five O and one F atom to form NaO5F octahedra that share corners with two NaO8 hexagonal bipyramids, a cornercorner with one NbO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent TiO5F octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. The Na–F bond length is 2.28 Å. In the fourth Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one PO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the fifth 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 2.29–2.70 Å. In the sixth Na site, Na is bonded to seven O and one F atom to form distorted NaO7F hexagonal bipyramids that share corners with two equivalent NaO7F hexagonal bipyramids, a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Na–O bond distances ranging from 2.39–2.78 Å. The Na–F bond length is 2.34 Å. In the seventh Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share a cornercorner with one NaO7F hexagonal bipyramid, corners with two SiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. There are three shorter (2.29 Å) and one longer (2.43 Å) Na–O bond lengths. Ti is bonded to five O and one F atom to form TiO5F octahedra that share corners with two NaO8 hexagonal bipyramids, corners with four SiO4 tetrahedra, and edges with six NaO5F octahedra. There are a spread of Ti–O bond distances ranging from 1.72–2.07 Å. The Ti–F bond length is 2.20 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.45 Å. In the second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three NaO5F octahedra, a cornercorner with one PO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Nb–O bond distances ranging from 1.79–2.45 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent NaO7F hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of Si–O bond distances ranging from 1.63–1.68 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 a cornercorner with one NaO7F hexagonal bipyramid, a cornercorner with one NbO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and a cornercorner with one NaO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Nb, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Nb, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one Ti atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Na, one Nb, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the twentieth O site, O is bonded in a water-like geometry to one Na and one P atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Nb and one P atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Nb, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. F is bonded in a rectangular see-saw-like geometry to three Na and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Fe10(SiO3)20 by Materials Project

Na9Fe10(SiO3)20 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.19 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a distorted tetrahedral geometry to one Na, two Fe, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-fifth O

36 MATERIALS SCIENCE↗