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DOE OSTI2020

Materials Data on Na10SrSn12 by Materials Project

Na10SrSn12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Sn atoms to form corner-sharing NaSn4 tetrahedra. All Na–Sn bond lengths are 3.25 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine equivalent Sn atoms. There are three shorter (3.45 Å) and six longer (3.58 Å) Na–Sn bond lengths. Sr is bonded in a 12-coordinate geometry to twelve equivalent Sn atoms. All Sr–Sn bond lengths are 3.51 Å. Sn is bonded in a 9-coordinate geometry to five Na, one Sr, and three equivalent Sn atoms. There are one shorter (2.95 Å) and two longer (3.03 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPb by Materials Project

NaPb crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to eight equivalent Pb atoms. There are a spread of Na–Pb bond distances ranging from 3.47–3.67 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Pb atoms. There are a spread of Na–Pb bond distances ranging from 3.41–3.52 Å. Pb is bonded in a 10-coordinate geometry to seven Na and three equivalent Pb atoms. There are one shorter (3.19 Å) and two longer (3.22 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4BeAlSi4ClO12 by Materials Project

Na4BeAlSi4O12Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. The Na–Cl bond length is 2.86 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.91 Å. The Na–Cl bond length is 2.87 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. The Na–Cl bond length is 2.84 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. The Na–Cl bond length is 2.85 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.75 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Li2Al3Si3ClO12 by Materials Project

Na2Li2Al3Si3O12Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are two shorter (2.34 Å) and one longer (2.36 Å) Na–O bond lengths. The Na–Cl bond length is 2.73 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are one shorter (2.03 Å) and two longer (2.07 Å) Li–O bond lengths. The Li–Cl bond length is 2.65 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–Cl bond length is 2.65 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–Cl bond length is 2.65 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are one shorter (2.03 Å) and two longer (2.07 Å) Li–O bond lengths. The Li–Cl bond length is 2.65 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to two Na1+ and two Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to two Na1+ and two Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TiSe4 by Materials Project

Na4TiSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with four NaSe6 octahedra, corners with four TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, an edgeedge with one NaSe6 octahedra, an edgeedge with one TiSe4 tetrahedra, an edgeedge with one NaSe5 trigonal bipyramid, and faces with two equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Na–Se bond distances ranging from 2.90–3.48 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with four NaSe6 octahedra, corners with four TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, an edgeedge with one NaSe6 octahedra, an edgeedge with one TiSe4 tetrahedra, an edgeedge with one NaSe5 trigonal bipyramid, and faces with two equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Na–Se bond distances ranging from 2.98–3.43 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with four NaSe6 octahedra, corners with two equivalent TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, an edgeedge with one NaSe6 octahedra, edges with two equivalent TiSe4 tetrahedra, and edges with three NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Na–Se bond distances ranging from 2.93–3.24 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.89–3.39 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.13 Å. In the sixth Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with four NaSe6 octahedra, a cornercorner with one TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with two NaSe6 octahedra, edges with two equivalent TiSe4 tetrahedra, and edges with three NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Na–Se bond distances ranging from 2.97–3.14 Å. In the seventh Na1+ site, Na1+ is bonded to five Se2- atoms to form NaSe5 trigonal bipyramids that share corners with two equivalent NaSe6 octahedra, corners with three TiSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three NaSe6 octahedra, an edgeedge with one TiSe4 tetrahedra, and edges with three NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–73°. There are a spread of Na–Se bond distances ranging from 2.88–3.18 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.00–3.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four Se2- atoms to form TiSe4 tetrahedra that share corners with six NaSe6 octahedra, corners with two equivalent NaSe5 trigonal bipyramids, and edges with three NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of Ti–Se bond distances ranging from 2.39–2.43 Å. In the second Ti4+ site, Ti4+ is bonded to four Se2- atoms to form TiSe4 tetrahedra that share corners with four NaSe6 octahedra, corners with two NaSe5 trigonal bipyramids, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of Ti–Se bond distances ranging from 2.38–2.44 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ti4+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ti4+ atom. In the third Se2- site, Se2- is bonded in a distorted pentagonal bipyramidal geometry to six Na1+ and one Ti4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ti4+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na4Ge2O7 by Materials Project

K2Na4Ge2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.35 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.08 Å. There are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.61 Å. In the third Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.87 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the seventh Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.72 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.86 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.86 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two Na1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Na1+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Na1+, and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted octahedral geometry to one K1+, four Na1+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, three Na1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Se2O9 by Materials Project

Na6Se2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with three SeO4 tetrahedra, edges with two NaO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, and a faceface with one SeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with three SeO4 tetrahedra, edges with two NaO6 octahedra, and a faceface with one SeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–3.00 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.67 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with three SeO4 tetrahedra, an edgeedge with one NaO6 octahedra, a faceface with one SeO6 octahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 8–49°. There are a spread of Na–O bond distances ranging from 2.39–2.55 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.91 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra and corners with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–64°. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. All Se–O bond lengths are 1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra and corners with four equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–64°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the fourth Se6+ site, Se6+ is bonded to six O2- atoms to form SeO6 octahedra that share faces with four NaO6 octahedra and faces with two equivalent NaO6 pentagonal pyramids. There are a spread of Se–O bond distances ranging from 1.84–1.88 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of distorted face and corner-sharing ONa5Se octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of face and corner-sharing ONa5Se octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of face and corner-sharing ONa5Se octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of face and corner-sharing ONa5Se octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the twelfth O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of face and corner-sharing ONa5Se octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaPO4F by Materials Project

Na2CaPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. There are one shorter (2.36 Å) and one longer (2.48 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. There are one shorter (2.34 Å) and one longer (2.45 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share a cornercorner with one CaO4F2 octahedra, corners with two equivalent CaO5F2 pentagonal bipyramids, corners with four PO4 tetrahedra, an edgeedge with one CaO4F2 octahedra, and a faceface with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. There are one shorter (2.45 Å) and one longer (2.54 Å) Na–F bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- and two F1- atoms to form distorted CaO5F2 pentagonal bipyramids that share a cornercorner with one CaO4F2 octahedra, corners with two equivalent NaO4F2 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CaO4F2 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–73°. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. There are one shorter (2.35 Å) and one longer (2.40 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one CaO5F2 pentagonal bipyramid, corners with four PO4 tetrahedra, an edgeedge with one NaO4F2 octahedra, and an edgeedge with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ca–O bond distances ranging from 2.35–2.40 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Ca–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO4F2 octahedra, corners with three equivalent NaO4F2 octahedra, corners with two equivalent CaO5F2 pentagonal bipyramids, and an edgeedge with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, corners with three equivalent CaO4F2 octahedra, and a cornercorner with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–66°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 4–74°. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Na1+, one Ca2+, and one P5+ atom to form ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 6–65°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form distorted FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two equivalent FNa4Ca2 octahedra. In the second F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two equivalent FNa4Ca2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ge2Te5 by Materials Project

Na4Ge2Te5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Na–Te bond distances ranging from 3.27–3.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.20–3.90 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Na–Te bond distances ranging from 3.22–3.59 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–Te bond distances ranging from 3.19–3.56 Å. In the fifth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Na–Te bond distances ranging from 3.23–3.56 Å. In the sixth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–Te bond distances ranging from 3.25–3.77 Å. In the seventh Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Na–Te bond distances ranging from 3.18–3.61 Å. In the eighth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–Te bond distances ranging from 3.14–3.54 Å. There are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.69 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.59–2.61 Å. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.57–2.69 Å. In the fourth Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.68 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the second Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Na1+ and two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 1–90°. In the fifth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–87°. In the sixth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–77°. In the seventh Te2- site, Te2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of edge and corner-sharing TeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 7–92°. In the eighth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 1–89°. In the ninth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–82°. In the tenth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–92°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CaSn6 by Materials Project

Na4CaSn6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to eight equivalent Sn atoms. There are four shorter (3.35 Å) and four longer (3.66 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Na–Sn bond lengths are 3.27 Å. Ca is bonded in a 12-coordinate geometry to twelve equivalent Sn atoms. There are six shorter (3.34 Å) and six longer (3.63 Å) Ca–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to five Na, two equivalent Ca, and three equivalent Sn atoms. There are two shorter (3.02 Å) and one longer (3.05 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ge2Se5 by Materials Project

Na4Ge2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Na–Se bond distances ranging from 2.99–3.45 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–Se bond distances ranging from 3.04–3.52 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Na–Se bond distances ranging from 2.95–3.29 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Na–Se bond distances ranging from 3.07–3.28 Å. In the fifth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–Se bond distances ranging from 3.03–3.17 Å. In the sixth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Na–Se bond distances ranging from 3.01–3.38 Å. In the seventh Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Na–Se bond distances ranging from 3.01–3.23 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.01–3.66 Å. There are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Ge–Se bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (2.49 Å) Ge–Se bond lengths. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.48 Å. In the fourth Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.34–2.48 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the second Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–89°. In the third Se2- site, Se2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted edge and corner-sharing SeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–90°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+ and two Ge3+ atoms. In the sixth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the seventh Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 9–92°. In the eighth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the ninth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–77°. In the tenth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–88°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Si2Te5 by Materials Project

Na4Si2Te5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with two NaTe6 octahedra, corners with three SiSiTe3 tetrahedra, edges with nine NaTe6 octahedra, and edges with two SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–Te bond distances ranging from 3.11–3.61 Å. In the second Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with five NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and edges with three SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–Te bond distances ranging from 3.24–3.38 Å. In the third Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form distorted NaTe6 octahedra that share corners with five NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with six NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Na–Te bond distances ranging from 3.21–3.84 Å. In the fourth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with five NaTe6 octahedra, corners with seven SiSiTe3 tetrahedra, and edges with nine NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–Te bond distances ranging from 3.19–3.63 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te+0.80- atoms. There are a spread of Na–Te bond distances ranging from 3.19–3.33 Å. In the sixth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with two NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–Te bond distances ranging from 3.23–3.55 Å. In the seventh Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with four NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with nine NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Na–Te bond distances ranging from 3.20–3.62 Å. In the eighth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with three NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Na–Te bond distances ranging from 3.16–3.55 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with three TeNa5Si octahedra, corners with seven NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–85°. The Si–Si bond length is 2.36 Å. There are a spread of Si–Te bond distances ranging from 2.49–2.61 Å. In the second Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with two TeNa5Si octahedra, corners with nine NaTe6 octahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–79°. The Si–Si bond length is 2.37 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) Si–Te bond lengths. In the third Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with three TeNa5Si octahedra, corners with eight NaTe6 octahedra, corners with two SiSiTe3 tetrahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–81°. There are one shorter (2.50 Å) and two longer (2.59 Å) Si–Te bond lengths. In the fourth Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with two TeNa5Si octahedra, corners with seven NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. There are a spread of Si–Te bond distances ranging from 2.50–2.62 Å. There are ten inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–93°. In the second Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with five TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with ten TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the third Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 7–89°. In the fourth Te+0.80- site, Te+0.80- is bonded to four Na1+ and two Si atoms to form distorted TeNa4Si2 octahedra that share corners with seven TeNa5Si octahedra, corners with two SiSiTe3 tetrahedra, and edges with eight TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–95°. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to three Na1+ and two Si atoms. In the sixth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with five TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–82°. In the seventh Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 6–95°. In the eighth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–90°. In the ninth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–88°. In the tenth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form distorted TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with eight TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Si7O18 by Materials Project

Na8Si7O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–3.03 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.26 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.58 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.36 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.55 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Si–O bond lengths are 1.63 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.74 Å. In the fourth Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.83 Å. In the seventh Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.56 Å) and one longer (1.66 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. The O–O bond length is 1.48 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Si4+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNO3 by Materials Project

NaNO3 is Calcite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.11 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.52 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form corner-sharing NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Na–O bond distances ranging from 2.42–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Na–O bond distances ranging from 2.44–2.50 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Na–O bond distances ranging from 2.44–2.47 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Na–O bond distances ranging from 2.44–2.49 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Na–O bond distances ranging from 2.26–2.49 Å. There are eight inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the seventh N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the eighth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si9ClO24 by Materials Project

Na4Al3Si9O24Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.45–3.08 Å. The Na–Cl bond length is 2.95 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.48–2.98 Å. The Na–Cl bond length is 2.92 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.83 Å. The Na–Cl bond length is 2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. The Na–Cl bond length is 2.90 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one 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 second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- 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 1.61–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- 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 1.61–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- 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. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a rectangular see-saw-like geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UI6 by Materials Project

Na2UI6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three NaI6 octahedra, corners with six UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Na–I bond distances ranging from 3.26–3.48 Å. In the second Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three NaI6 octahedra, edges with three UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Na–I bond distances ranging from 3.23–3.48 Å. In the third Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three NaI6 octahedra, corners with six UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–65°. There are a spread of Na–I bond distances ranging from 3.28–3.49 Å. In the fourth Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three NaI6 octahedra, edges with three UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Na–I bond distances ranging from 3.23–3.47 Å. In the fifth Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with four NaI6 octahedra, corners with six UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Na–I bond distances ranging from 3.23–3.49 Å. In the sixth Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share a cornercorner with one NaI6 octahedra, edges with three NaI6 octahedra, and edges with three UI6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–I bond distances ranging from 3.23–3.49 Å. In the seventh Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, an edgeedge with one NaI6 octahedra, edges with three UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Na–I bond distances ranging from 3.20–3.49 Å. In the eighth Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share a cornercorner with one NaI6 octahedra, edges with two equivalent NaI6 octahedra, and edges with three UI6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–I bond distances ranging from 3.23–3.47 Å. There are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with three equivalent NaI6 octahedra and edges with four NaI6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of U–I bond distances ranging from 2.92–3.07 Å. In the second U4+ site, U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with six NaI6 octahedra and edges with three NaI6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of U–I bond distances ranging from 2.98–3.10 Å. In the third U4+ site, U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with six NaI6 octahedra and edges with three NaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of U–I bond distances ranging from 2.99–3.08 Å. In the fourth U4+ site, U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with three equivalent NaI6 octahedra and edges with five NaI6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of U–I bond distances ranging from 3.00–3.11 Å. There are twenty-four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the twelfth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the thirteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the fourteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the fifteenth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the sixteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the seventeenth I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one U4+ atom. In the eighteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the nineteenth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the twentieth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the twenty-first I1- site, I1- is bonded in a 3-coordinate geometry to two Na1+ and one U4+ atom. In the twenty-second I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom. In the twenty-third I1- site, I1- is bonded in an L-shaped geometry to one Na1+ and one U4+ atom. In the twenty-fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2Se9 by Materials Project

Na2Ti2Se9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.26 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.47 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 2.91–3.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 3.09–3.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.63 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 3.06–3.43 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 3.00–3.40 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se+1.11- atoms. There are a spread of Na–Se bond distances ranging from 3.01–3.37 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.51–2.78 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.53–2.74 Å. In the third Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.52–2.76 Å. In the fourth Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.72 Å. In the fifth Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.51–2.76 Å. In the sixth Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.51–2.76 Å. In the seventh Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.71 Å. In the eighth Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form a mixture of distorted edge and face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.52–2.74 Å. There are thirty-six inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the second Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Na1+ and two Ti4+ atoms. In the sixth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the eighth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Na1+ and one Ti4+ atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the tenth Se+1.11- site, Se+1.11- is bonded in a distorted trigonal bipyramidal geometry to three Na1+ and two Ti4+ atoms. In the eleventh Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twelfth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the thirteenth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. In the fourteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the fifteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+ and one Ti4+ atom. In the sixteenth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the seventeenth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Na1+, one Ti4+, and one Se+1.11- atom. In the eighteenth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the nineteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the twentieth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. In the twenty-first Se+1.11- site, Se+1.11- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Ti4+ atom. In the twenty-second Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the twenty-third Se+1.11- site, Se+1.11- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the twenty-fourth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Na1+ and one Ti4+ atom. In the twenty-fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. In the twenty-sixth Se+1.11- site, Se+1.11- is bonded in a distorted single-bond geometry to one Ti4+ and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the twenty-seventh Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the twenty-eighth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. In the twenty-ninth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the thirtieth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Se+1.11- atom. In the thirty-first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the thirty-second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the thirty-third Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Se+1.11- atom. In the thirty-fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the thirty-fifth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to two Na1+, two Ti4+, and one Se+1.11- atom. In the thirty-sixth Se+1.11- site, Se+1.11- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Al6Si6O25 by Materials Project

Na8Al6Si6O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.49 Å) and three longer (2.63 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.26 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.26 Å. In the sixth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. All Na–O bond lengths are 2.23 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a tetrahedral geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗