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DOE OSTI2020

Materials Data on K18Na46Tl31 by Materials Project

K18Na46Tl31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four K, eight Na, and four Tl atoms. There are two shorter (4.50 Å) and two longer (4.51 Å) K–K bond lengths. There are a spread of K–Na bond distances ranging from 4.03–4.15 Å. There are two shorter (4.02 Å) and two longer (4.03 Å) K–Tl bond lengths. In the second K site, K is bonded in a 4-coordinate geometry to four K, eight Na, and four Tl atoms. Both K–K bond lengths are 4.52 Å. There are a spread of K–Na bond distances ranging from 4.02–4.14 Å. There are a spread of K–Tl bond distances ranging from 4.02–4.06 Å. In the third K site, K is bonded in a 4-coordinate geometry to two equivalent K, ten Na, and four Tl atoms. Both K–K bond lengths are 4.27 Å. There are four shorter (4.12 Å) and six longer (4.17 Å) K–Na bond lengths. There are two shorter (4.02 Å) and two longer (4.08 Å) K–Tl bond lengths. In the fourth K site, K is bonded in a 5-coordinate geometry to two equivalent K, ten Na, and five Tl atoms. Both K–K bond lengths are 4.26 Å. There are a spread of K–Na bond distances ranging from 4.12–4.17 Å. There are a spread of K–Tl bond distances ranging from 4.03–4.12 Å. There are nine inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.23–3.31 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.23–3.30 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to three equivalent K and four Tl atoms. There are one shorter (3.31 Å) and three longer (3.44 Å) Na–Tl bond lengths. In the fourth Na site, Na is bonded in a 1-coordinate geometry to three equivalent K and four Tl atoms. There are one shorter (3.31 Å) and three longer (3.47 Å) Na–Tl bond lengths. In the fifth Na site, Na is bonded in a 5-coordinate geometry to three K and five Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.63 Å. In the sixth Na site, Na is bonded in a 1-coordinate geometry to three K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.31–3.63 Å. In the seventh Na site, Na is bonded in a 12-coordinate geometry to four K and four Tl atoms. There are two shorter (3.30 Å) and two longer (3.32 Å) Na–Tl bond lengths. In the eighth Na site, Na is bonded in a 1-coordinate geometry to three K and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.49 Å. In the ninth Na site, Na is bonded in a 1-coordinate geometry to three K and four Tl atoms. There are one shorter (3.35 Å) and three longer (3.47 Å) Na–Tl bond lengths. There are eleven inequivalent Tl sites. In the first Tl site, Tl is bonded to three equivalent K, six Na, and three equivalent Tl atoms to form distorted face-sharing TlK3Na6Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.34 Å. In the second Tl site, Tl is bonded to three equivalent K, six Na, and three equivalent Tl atoms to form distorted face-sharing TlK3Na6Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.35 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent K, six Na, and four Tl atoms. There are two shorter (3.33 Å) and two longer (3.36 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent K, six Na, and four Tl atoms. There are two shorter (3.33 Å) and two longer (3.34 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 12-coordinate geometry to three K, six Na, and three Tl atoms. Both Tl–Tl bond lengths are 3.37 Å. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to three K, six Na, and three Tl atoms. Both Tl–Tl bond lengths are 3.38 Å. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, six Na, and three equivalent Tl atoms. In the eighth Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, six Na, and three equivalent Tl atoms. In the ninth Tl site, Tl is bonded in a distorted body-centered cubic geometry to seven Na and one Tl atom. The Tl–Tl bond length is 3.12 Å. In the tenth Tl site, Tl is bonded in a 7-coordinate geometry to seven Na atoms. In the eleventh Tl site, Tl is bonded in a 11-coordinate geometry to three equivalent K, six equivalent Na, and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14Mg9(P2O7)8 by Materials Project

Na14Mg9(P2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the third Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.48 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 2.30–2.94 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 2.30–2.78 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.69 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 2.27–2.49 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.00–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 1.99–2.26 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.03–2.27 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.69 Å. There are eight 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 NaO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three MgO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MgO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.52–1.69 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MgO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Mg, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Mg, and one P atom. In the third O site, O is bonded to three Na and one P atom to form a mixture of distorted edge and corner-sharing ONa3P tetrahedra. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Mg, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two P atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na and two P atoms. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Mg, and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Mg, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifteenth O site, O is bonded in a distorted trigonal pyramidal geometry to two Na, one Mg, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, two Mg, and one P atom. In the seventeenth O site, O is bonded to three Na, one Mg, and one P atom to form distorted ONa3MgP trigonal bipyramids that share a cornercorner with one ONa3P tetrahedra and an edgeedge with one ONa3MgP trigonal bipyramid. In the eighteenth O site, O is bonded to three Na, one Mg, and one P atom to form distorted ONa3MgP trigonal bipyramids that share a cornercorner with one ONa3P tetrahedra, an edgeedge with one ONa3P tetrahedra, and an edgeedge with one ONa3MgP trigonal bipyramid. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Mg, and one P atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Mg, and one P atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Na, two Mg, and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two Na, one Mg, and one P atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Na, two Mg, and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Mg, and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Mg and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Mg, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Na, one Mg, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BP4PbO16 by Materials Project

Na3BPbP4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.35–2.87 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 2.38–2.87 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 2.35–2.78 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 2.38–2.83 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 2.34–2.85 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 2.37–2.76 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.78 Å. There are eight 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 BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one B, one Pb, and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one B, one Pb, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Na, one Pb, and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to one Na, one Pb, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the twenty-sixth O site, O is bonded in a distorted tetrahedral geometry to three Na and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two Na, one Pb, and one P atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Na, one Pb, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7La7Th2Ti18O54 by Materials Project

Na7Th2La7Ti18O54 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.80 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.55–3.02 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.74 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.54–2.74 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.98 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.89 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 2.51–2.74 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.74 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.38–2.80 Å. There are seven inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.11 Å. In the second La site, La is bonded to twelve O atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.47–3.04 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.10 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.07 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.09 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.48–3.07 Å. In the seventh La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.04 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Ti–O bond distances ranging from 1.86–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded in a 5-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the tenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the thirteenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-second O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two equivalent Th, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fifth O site, O is bonded to two equivalent Na, two equivalent Th, and two Ti atoms to form distorted ONa2Th2Ti2 octahedra that share corners with five ONa2La2Ti2 octahedra and edges with four equivalent ONa2Th2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Th, one La, and two equivalent Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Th, one La, and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Al11Si13(AgO16)3 by Materials Project

NaNa7Al11Si13(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one sodium molecule and one Na7Al11Si13(AgO16)3 framework. In the Na7Al11Si13(AgO16)3 framework, there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.35 Å. In the third Na site, Na is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.17 Å) and one longer (2.18 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 2.17–2.44 Å. In the fifth 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 2.18–2.87 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 2.23–2.82 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 2.29–2.78 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to one Ag and four O atoms. The Ag–Ag bond length is 2.81 Å. There are a spread of Ag–O bond distances ranging from 2.32–2.69 Å. In the second Ag site, Ag is bonded in a distorted trigonal planar geometry to one Ag and three O atoms. The Ag–Ag bond length is 2.76 Å. There are a spread of Ag–O bond distances ranging from 2.32–2.47 Å. In the third Ag site, Ag is bonded in a water-like geometry to two Ag atoms. 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 1.73–1.78 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 1.72–1.81 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 1.74–1.80 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 1.70–1.83 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 1.71–1.79 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 1.70–1.83 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 1.74–1.82 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 1.72–1.81 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 1.69–1.83 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 1.61–1.69 Å. In the second 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 1.59–1.68 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 1.59–1.66 Å. In the fourth 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 is two shorter (1.60 Å) and two longer (1.66 Å) Si–O bond length. In the fifth 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 1.61–1.66 Å. In the sixth 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 1.59–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 1.61–1.69 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 1.60–1.67 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 1.63–1.65 Å. In the eleventh 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 is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the twelfth 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 1.61–1.65 Å. In the thirteenth 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 1.60–1.68 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 bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to 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 Ag, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-first O site, O is bonded in a linear geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, 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 Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Al atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to 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 bent 150 degrees geometry to 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 distorted trigonal non-coplanar geometry to one Na and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Al atoms. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to three Na and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Na and two Al atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the fortieth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate 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 2-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 one Al and one Si atom. In the forty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-eighth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7YbC4(O3F)4 by Materials Project

Na7YbC4(O3F)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.50–2.71 Å. There are one shorter (2.25 Å) and one longer (2.43 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.95 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Na–F bond lengths. In the third Na site, Na is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.51 Å. There are one shorter (2.22 Å) and one longer (2.35 Å) Na–F bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Na–F bond lengths. In the fifth Na site, Na is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. There are one shorter (2.25 Å) and one longer (2.38 Å) Na–F bond lengths. In the sixth Na site, Na is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. There are one shorter (2.26 Å) and one longer (2.36 Å) Na–F bond lengths. In the seventh Na site, Na is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. Both Na–F bond lengths are 2.26 Å. Yb is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.66 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Yb–F bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.28 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one Yb, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Yb, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Yb, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Yb, and one C atom. There are four inequivalent F sites. In the first F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the second F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the third F site, F is bonded to three Na and one Yb atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F site, F is bonded to three Na and one Yb atom to form corner-sharing FNa3Yb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InBi2 by Materials Project

Na3InBi2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.75 Å. There are a spread of Na–Bi bond distances ranging from 3.21–3.37 Å. In the second Na site, Na is bonded to four Bi atoms to form distorted corner-sharing NaBi4 tetrahedra. There are a spread of Na–Bi bond distances ranging from 3.25–3.35 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.66 Å. In the fourth Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.87 Å. There are a spread of Na–Bi bond distances ranging from 3.48–3.54 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to two In and five Bi atoms. There are one shorter (3.65 Å) and one longer (3.73 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.39–3.72 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Na–Bi bond distances ranging from 3.48–3.75 Å. In the seventh Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.32 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Na–Bi bond distances ranging from 3.48–3.77 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to two In and four Bi atoms. There are one shorter (3.61 Å) and one longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.47–3.58 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to one Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.08–3.15 Å. In the second In site, In is bonded in a 6-coordinate geometry to two Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.10–3.17 Å. In the third In site, In is bonded in a 4-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.11–3.18 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Na and two In atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two equivalent In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to six Na and two equivalent In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6O by Materials Project

Na6O crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a single-bond geometry to two equivalent Na and one O atom. Both Na–Na bond lengths are 3.76 Å. The Na–O bond length is 2.19 Å. In the second Na site, Na is bonded in a single-bond geometry to two Na and one O atom. There are one shorter (3.64 Å) and one longer (3.67 Å) Na–Na bond lengths. The Na–O bond length is 2.26 Å. In the third Na site, Na is bonded in a bent 150 degrees geometry to two equivalent Na and two equivalent O atoms. Both Na–Na bond lengths are 3.78 Å. Both Na–O bond lengths are 2.26 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. There are two shorter (3.58 Å) and two longer (3.69 Å) Na–Na bond lengths. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. There are two shorter (3.32 Å) and two longer (3.45 Å) Na–Na bond lengths. In the sixth Na site, Na is bonded in a single-bond geometry to three Na and one O atom. The Na–Na bond length is 3.71 Å. The Na–O bond length is 2.24 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. In the eighth Na site, Na is bonded in a single-bond geometry to one O atom. The Na–O bond length is 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded to five Na atoms to form distorted corner-sharing ONa5 square pyramids. In the second O site, O is bonded in a distorted trigonal bipyramidal geometry to five Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8In6Au11 by Materials Project

Na8Au11In6 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, seven Au, and two In atoms. There are one shorter (3.27 Å) and one longer (3.53 Å) Na–Na bond lengths. There are a spread of Na–Au bond distances ranging from 3.21–3.44 Å. There are one shorter (3.38 Å) and one longer (3.44 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 10-coordinate geometry to three Na, six Au, and six In atoms. The Na–Na bond length is 3.33 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.39 Å. There are a spread of Na–In bond distances ranging from 3.33–3.72 Å. In the third Na site, Na is bonded in a 11-coordinate geometry to nine Au and three In atoms. There are a spread of Na–Au bond distances ranging from 3.18–3.73 Å. There are a spread of Na–In bond distances ranging from 3.38–3.44 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, nine Au, and three In atoms. There are one shorter (3.19 Å) and one longer (3.56 Å) Na–Na bond lengths. There are a spread of Na–Au bond distances ranging from 3.25–3.53 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–In bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, nine Au, and five In atoms. There are a spread of Na–Au bond distances ranging from 3.24–3.50 Å. There are a spread of Na–In bond distances ranging from 3.23–3.52 Å. There are seven inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to five Na, five Au, and two equivalent In atoms. There are a spread of Au–Au bond distances ranging from 2.95–3.02 Å. There are one shorter (2.68 Å) and one longer (2.94 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are two shorter (2.96 Å) and one longer (2.97 Å) Au–Au bond lengths. There are one shorter (2.76 Å) and one longer (2.90 Å) Au–In bond lengths. In the third Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are one shorter (2.90 Å) and two longer (2.99 Å) Au–Au bond lengths. There are one shorter (2.79 Å) and one longer (2.86 Å) Au–In bond lengths. In the fourth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three In atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.79–2.91 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are one shorter (2.76 Å) and one longer (2.88 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a 12-coordinate geometry to five Na, three Au, and four In atoms. There are one shorter (2.95 Å) and one longer (3.27 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.79–3.05 Å. In the seventh Au site, Au is bonded in a 12-coordinate geometry to five Na, three Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.73–3.06 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the second In site, In is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the third In site, In is bonded to five Na and seven Au atoms to form distorted corner-sharing InNa5Au7 cuboctahedra. In the fourth In site, In is bonded in a 5-coordinate geometry to five Na and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Al10Si14(AgO16)3 by Materials Project

Na7Al10Si14(AgO16)3 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 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.17 Å) and one longer (2.19 Å) Na–O bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.40 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 2.21–2.77 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.76 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 2.22–2.56 Å. In the seventh 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 2.22–2.60 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 2.28–2.49 Å. In the second 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 2.33–2.56 Å. In the third 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 2.27–2.48 Å. There are ten 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 1.72–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the third 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 1.73–1.78 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 1.71–1.85 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 1.72–1.77 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 1.72–1.79 Å. In the seventh 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 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 1.69–1.80 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 1.73–1.80 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 1.71–1.78 Å. There are fourteen 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 1.62–1.67 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 1.62–1.66 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 1.59–1.69 Å. In the fourth 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 1.62–1.66 Å. In the fifth 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 1.60–1.66 Å. In the sixth 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 1.59–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth 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 1.59–1.70 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 1.62–1.65 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 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth 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 thirteenth 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 fourteenth 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 1.61–1.67 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, one Al, and one Si atom. 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 Ag and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the fifteenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a linear geometry to two Si atoms. In the seventeenth O site, O is bonded in a linear geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. 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 bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a 3-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 and two Al atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-eighth O site, O is bonded in a 2-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 distorted trigonal bipyramidal geometry to three Na and two Al atoms. In the thirty-second O site, O is bonded in a 2-coordinate 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 T-shaped geometry to one Na and two Al atoms. In the thirty-fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, 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 distorted 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 distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a distorted trigonal planar 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 two Si atoms. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 atoms. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CrC6O17 by Materials Project

Na3CrC6O17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six 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 2.28–2.97 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 2.44–2.89 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.99 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 2.35–2.52 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 2.41–2.76 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the second Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the tenth O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the eleventh O site, O is bonded in a water-like geometry to two Na atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Cr, and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Na, one Cr, and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Na atoms. In the twenty-first O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Na, one Cr, and one C atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Na atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirty-second O site, O is bonded in a trigonal planar geometry to one Na, one Cr, and one C atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Al11Si13(AgO12)4 by Materials Project

Na7Al11Si13(AgO12)4 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 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.65 Å. In the second Na site, Na is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.13 Å) and one longer (2.30 Å) Na–O bond lengths. In the third Na site, Na is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.12 Å) and one longer (2.33 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.34 Å) and one longer (2.45 Å) Na–O bond lengths. In the fifth Na site, Na is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.87 Å. In the sixth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.34 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 2.36–2.78 Å. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.47 Å. In the second Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.55 Å. In the third Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.36 Å. In the fourth Ag site, Ag is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.29 Å) and one longer (2.38 Å) Ag–O bond lengths. 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. In the second 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 1.70–1.83 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 1.75–1.77 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 1.75–1.77 Å. In the fifth 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 1.72–1.80 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 1.73–1.78 Å. In the seventh Al site, Al is bonded to four O atoms to form distorted corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 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 1.71–1.81 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 1.71–1.81 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 1.67–1.85 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 1.69–1.79 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 1.62–1.65 Å. In the second 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 is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. 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 1.63–1.65 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 1.63–1.65 Å. In the fifth 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 1.63–1.66 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 is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. 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 1.62–1.66 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 1.62–1.66 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 1.60–1.68 Å. In the tenth 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 1.57–1.68 Å. In the eleventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the twelfth 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 1.57–1.65 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 1.59–1.69 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 bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to 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 two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 linear geometry to one Al and one Si atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to 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 120 degrees geometry to two Al atoms. 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 2-coordinate geometry to one Ag and two Al atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Al atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Ag and two Al atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to one Na, one Ag, and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal pyramidal geometry to one Na, one Ag, and two Al atoms. In the thirty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ag, and two Al atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to two Na and two Al atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Na and two Al atoms. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Na and two Al atoms. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to one Na, one Ag, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted trigonal planar 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 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaO2 by Materials Project

NaO2 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 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.74 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 O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a 6-coordinate geometry to five Na and one O atom. The O–O bond length is 1.37 Å. In the third O site, O is bonded in a 6-coordinate geometry to five Na and one O atom. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a 6-coordinate geometry to five Na and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 6-coordinate geometry to five Na and one O atom. The O–O bond length is 1.36 Å. In the sixth O site, O is bonded in a 6-coordinate geometry to five Na and one O atom. The O–O bond length is 1.36 Å. In the seventh O site, O is bonded in a 6-coordinate geometry to five Na and one O atom. The O–O bond length is 1.37 Å. In the eighth O site, O is bonded in a 6-coordinate geometry to five Na and one O atom. The O–O bond length is 1.36 Å. In the ninth O site, O is bonded in a 5-coordinate geometry to four Na and one O atom. In the tenth O site, O is bonded in a 5-coordinate geometry to four Na and one O atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Na and one O atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Na and one O atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to four Na and one O atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to four Na and one O atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Na and one O atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to four Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7AlSn11(PO4)18 by Materials Project

Na7AlSn11(PO4)18 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 2.45–2.56 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 2.56–2.58 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are one shorter (2.50 Å) and five longer (2.51 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.56 Å) and four longer (2.57 Å) Na–O bond lengths. In the fifth 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 2.49–2.51 Å. In the sixth 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 2.58–2.63 Å. In the seventh Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.85 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.08 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Sn–O bond lengths. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the fifth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the sixth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.08 Å. In the seventh Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Sn–O bond lengths. In the eighth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.07 Å. In the ninth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the tenth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.06 Å. In the eleventh Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.00–2.11 Å. There are eighteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-eighth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Sr2Nd9Ti20O60 by Materials Project

Na9Sr2Nd9Ti20O60 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six 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 2.45–2.82 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.80 Å. In the third 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 2.40–2.85 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.97 Å. In the fifth 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 2.38–2.82 Å. In the sixth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. There are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.76 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.67 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.64 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.64 Å. In the fifth Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.79 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two equivalent Ti atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Na, two Nd, and two Ti atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Nd, and two Ti atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and two Ti atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to two Na, one Sr, one Nd, and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, one Nd, and two Ti atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na, one Sr, and two Ti atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to two Na, one Nd, and two Ti atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and two Ti atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two Ti atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Na and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Na, two Nd, and two Ti atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Sr, two Nd, and two Ti atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr, one Nd, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Nd, and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Sr, one Nd, and two Ti atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Nd, and two Ti atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Na and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6U(SO5)4 by Materials Project

Na6U(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with three SO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–O bond distances ranging from 2.35–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.27–2.79 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. 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 2.37–2.85 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 2.35–2.97 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Na–O bond distances ranging from 2.34–2.68 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 2.48–2.78 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.57 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–66°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four NaO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one U, and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one U 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 1-coordinate geometry to one Na, one U, and one S atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to four Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the nineteenth O site, O is bonded in an L-shaped geometry to two Na atoms. In the twentieth O site, O is bonded in a water-like geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn4Ge5O22 by Materials Project

Na6Sn4Ge5O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.35–2.62 Å. In the second 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 2.26–2.67 Å. In the third 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 2.21–2.61 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 2.36–2.55 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 2.40–2.83 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 2.28–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with three GeO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra and corners with five GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with four GeO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is three shorter (1.77 Å) and one longer (1.80 Å) Ge–O bond length. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Ge atom. In the second O site, O is bonded to two Na, one Sn, and one Ge atom to form distorted ONa2SnGe tetrahedra that share a cornercorner with one ONa2SnGe tetrahedra, corners with two equivalent ONa2SnGe trigonal pyramids, an edgeedge with one ONa2SnGe tetrahedra, and an edgeedge with one ONaSn3 trigonal pyramid. In the third O site, O is bonded to one Na and three Sn atoms to form a mixture of edge and corner-sharing ONaSn3 trigonal pyramids. In the fourth O site, O is bonded to two Na, one Sn, and one Ge atom to form distorted ONa2SnGe tetrahedra that share a cornercorner with one ONa2SnGe tetrahedra, corners with three ONa2SnGe trigonal pyramids, and an edgeedge with one ONaSn3 trigonal pyramid. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Sn atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Sn, and one Ge atom. In the eighth O site, O is bonded to two Na, one Sn, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2SnGe trigonal pyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Ge atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the twelfth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2SnGe trigonal pyramids. In the thirteenth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted ONa2SnGe trigonal pyramids that share a cornercorner with one ONa2SnGe tetrahedra, a cornercorner with one ONaSn3 trigonal pyramid, and an edgeedge with one ONa2SnGe trigonal pyramid. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Sn, and one Ge atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sn, and one Ge atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Ge atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Ge atoms. In the nineteenth O site, O is bonded to two Na, one Sn, and one Ge atom to form ONa2SnGe tetrahedra that share corners with four ONaSn3 trigonal pyramids and an edgeedge with one ONa2SnGe tetrahedra. In the twentieth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted ONa2SnGe trigonal pyramids that share corners with six ONa2SnGe tetrahedra, a cornercorner with one ONaSn3 trigonal pyramid, and an edgeedge with one ONa2SnGe trigonal pyramid. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Na and one Sn atom. In the twenty-second O site, O is bonded in a T-shaped geometry to two Na and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14(WO3)19 by Materials Project

Na14(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.79 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. All Na–O bond lengths are 2.79 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.79 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.83 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.80 Å. There are eleven 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 four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.01 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 four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.87–2.01 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 four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. 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 four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 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 four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 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 four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.97–2.07 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 eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.97 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 eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.06 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 eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) W–O bond lengths. 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 eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.91–1.97 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 eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two W atoms. In the seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventeenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the nineteenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗