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DOE OSTI2020

Materials Data on Na8Nb4Si16O53 by Materials Project

Na8Nb4Si16O51O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Na8Nb4Si16O51 framework. In the Na8Nb4Si16O51 framework, there are four 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 2.39–2.91 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 2.40–3.02 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 2.40–2.91 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 2.40–2.92 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.81–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.81–2.17 Å. There are eight inequivalent Si sites. In the first 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 1.61–1.64 Å. In the second 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 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. 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 corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. 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 corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.63 Å) and one 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 NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Nb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Nb, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na, one Si, and one O atom. The O–O bond length is 2.09 Å. In the thirteenth O site, O is bonded in a linear geometry to two Si atoms. In the fourteenth O site, O is bonded in a linear geometry to two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Nb, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one O atom. In the twenty-sixth O site, O is bonded in a linear geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe5(SiO3)10 by Materials Project

Na3Fe5(SiO3)10 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 8-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.41 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.41 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.41 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 2.38–2.42 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 2.38–2.43 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.42 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Fe, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4RhW5O26 by Materials Project

Na4W5RhO26 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–3.06 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.34 Å) and two longer (2.57 Å) Na–O bond lengths. In the third Na site, Na is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.53 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.43–3.10 Å. In the fifth 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 2.26–2.56 Å. There are five inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.41 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.37 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.77–2.38 Å. In the fourth W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one RhO5 square pyramid. There are a spread of W–O bond distances ranging from 1.80–2.31 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.80–2.23 Å. Rh is bonded to five O atoms to form distorted RhO5 square pyramids that share a cornercorner with one WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Rh–O bond distances ranging from 1.76–2.01 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one W atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the tenth O site, O is bonded in a single-bond geometry to one Rh atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the twelfth O site, O is bonded in a linear geometry to one Na and one W atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fifth O site, O is bonded in a square pyramidal geometry to five W atoms. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Si51 by Materials Project

(Na)3Na2Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na2Si51 framework. In the Na2Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. All Si–Si bond lengths are 2.38 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the twenty-first Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.36 Å. In the twenty-second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å. In the twenty-third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.36 Å. In the twenty-fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-seventh Si site, Si is bonded in a tetrahedral geometry to four Si atoms. The Si–Si bond length is 2.40 Å. In the twenty-eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.41 Å. In the twenty-ninth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. In the thirtieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Sn4 by Materials Project

Na9Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Sn atoms. Both Na–Na bond lengths are 3.36 Å. There are four shorter (3.45 Å) and two longer (3.47 Å) Na–Sn bond lengths. In the second Na site, Na is bonded to three equivalent Na and four Sn atoms to form distorted edge-sharing NaNa3Sn4 tetrahedra. There are one shorter (3.39 Å) and two longer (3.40 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.21–3.37 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to three equivalent Na and four Sn atoms. There are two shorter (3.36 Å) and one longer (3.38 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.23–3.67 Å. In the fourth Na site, Na is bonded in a distorted q6 geometry to eight Na and three equivalent Sn atoms. The Na–Na bond length is 3.38 Å. There are one shorter (3.67 Å) and two longer (3.70 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to one Na and three equivalent Sn atoms. There are one shorter (3.27 Å) and two longer (3.28 Å) Na–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to ten Na and one Sn atom. The Sn–Sn bond length is 2.85 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to seven Na and one Sn atom. The Sn–Sn bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8FeO6 by Materials Project

Na8FeO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with nine NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with four NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with eleven NaO4 tetrahedra, corners with three equivalent NaO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. In the third Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with seven NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. In the fourth Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with nine NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with four NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the fifth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with eleven NaO4 tetrahedra, corners with three equivalent NaO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.46 Å. In the sixth Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. In the seventh Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with four NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.39 Å. In the eighth Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with seven NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with twelve NaO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.85–1.94 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Na and one Fe atom to form ONa4Fe trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Fe trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the second O site, O is bonded to seven Na atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Fe trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Fe trigonal bipyramids. In the third O site, O is bonded in a 7-coordinate geometry to six Na and one Fe atom. In the fourth O site, O is bonded to four Na and one Fe atom to form ONa4Fe trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Fe trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the fifth O site, O is bonded to four Na and one Fe atom to form ONa4Fe trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Fe trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the sixth O site, O is bonded to seven Na atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Fe trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Fe trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2Ge5O17 by Materials Project

Na4Sn2Ge5O17 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four 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 2.28–2.55 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.93 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.51 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 2.40–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. There are six 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 40–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 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 40–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ge atoms. In the second O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na, one Sn, and one Ge atom. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to two Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Ge atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na, one Sn, and one Ge atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Ge atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ge atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. 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 an L-shaped geometry to two equivalent Na atoms. In the eighteenth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ca4(SiO3)6 by Materials Project

Na5Ca4(SiO3)6 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five 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 2.30–2.75 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.68 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.52–2.89 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 2.52–3.02 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.80 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.30–2.63 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.75 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with six SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. There are six 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 CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Na and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three Na and two Si atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, two Ca, and one Si atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na, one Ca, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to two Na, one Ca, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Sn4 by Materials Project

Na9Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Sn atoms. Both Na–Na bond lengths are 3.32 Å. There are four shorter (3.43 Å) and two longer (3.51 Å) Na–Sn bond lengths. In the second Na site, Na is bonded to three equivalent Na and four Sn atoms to form distorted edge-sharing NaNa3Sn4 tetrahedra. There are one shorter (3.39 Å) and two longer (3.44 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.24–3.38 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to three equivalent Na and four Sn atoms. There are two shorter (3.29 Å) and one longer (3.32 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.26–3.52 Å. In the fourth Na site, Na is bonded in a 11-coordinate geometry to eight Na and three equivalent Sn atoms. The Na–Na bond length is 3.36 Å. There are one shorter (3.61 Å) and two longer (3.70 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to one Na and three equivalent Sn atoms. There are one shorter (3.24 Å) and two longer (3.26 Å) Na–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to ten Na and one Sn atom. The Sn–Sn bond length is 2.84 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to seven Na and one Sn atom. The Sn–Sn bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Be2Si6SnO20 by Materials Project

Na4Be2SnSi6O20 is Esseneite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four 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 2.39–2.68 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.71 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 2.36–2.84 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–3.04 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.69 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are six 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 SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the ninth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, 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 distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the eighteenth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16Ti7(SiO5)8 by Materials Project

Na16Ti7(SiO5)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO5 square pyramid, corners with four SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with four SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.22–2.69 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 2.27–2.50 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 2.27–2.69 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four NaO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. There are two shorter (2.51 Å) and four longer (2.57 Å) Na–O bond lengths. 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 2.38–2.70 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with three NaO6 octahedra, corners with four SiO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Ti–O bond distances ranging from 1.72–2.02 Å. In the second Ti site, Ti is bonded to five O atoms to form distorted TiO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ti–O bond distances ranging from 1.71–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent NaO6 octahedra. There is two shorter (1.92 Å) and four longer (2.02 Å) Ti–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent TiO5 square pyramids, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–74°. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent TiO5 square pyramids, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–71°. All Si–O bond lengths are 1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with four NaO6 octahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Na and one Ti atom. In the sixth O site, O is bonded to two Na, one Ti, and one Si atom to form distorted corner-sharing ONa2TiSi tetrahedra. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Na and one Ti atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Na and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Si5Sn2O17 by Materials Project

Na4Sn2Si5O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.60 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.47 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with four equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.62 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 SiO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–49°. There is three shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrP2O11 by Materials Project

Na2ZrP2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first 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 2.31–2.70 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.95 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 2.34–2.89 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 2.29–2.86 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.17 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a linear geometry to one Zr and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Na atom. In the eighteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms. There is one shorter (1.28 Å) and one longer (1.35 Å) O–O bond length. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Tl by Materials Project

Na2Tl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent Na and four Tl atoms. Both Na–Na bond lengths are 3.46 Å. There are two shorter (3.35 Å) and two longer (3.42 Å) Na–Tl bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six Tl atoms. There are a spread of Na–Na bond distances ranging from 3.35–3.65 Å. There are a spread of Na–Tl bond distances ranging from 3.38–3.65 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to eight Na and five Tl atoms. There are a spread of Na–Na bond distances ranging from 3.58–3.95 Å. There are a spread of Na–Tl bond distances ranging from 3.44–3.76 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to three Na and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.20–3.32 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to four Na and three Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.50 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to nine Na and three Tl atoms. There are two shorter (3.29 Å) and one longer (3.40 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 11-coordinate geometry to eight Na and three Tl atoms. The Tl–Tl bond length is 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2In by Materials Project

Na2In crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent Na and four In atoms. Both Na–Na bond lengths are 3.41 Å. There are two shorter (3.34 Å) and two longer (3.44 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six In atoms. There are a spread of Na–Na bond distances ranging from 3.33–3.58 Å. There are a spread of Na–In bond distances ranging from 3.32–3.61 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to eight Na and five In atoms. There are a spread of Na–Na bond distances ranging from 3.55–3.99 Å. There are a spread of Na–In bond distances ranging from 3.39–3.72 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to three Na and four In atoms. There are a spread of Na–In bond distances ranging from 3.21–3.33 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to four Na and three In atoms. There are a spread of Na–In bond distances ranging from 3.33–3.48 Å. There are two inequivalent In sites. In the first In site, In is bonded to nine Na and three In atoms to form a mixture of distorted face and corner-sharing InNa9In3 cuboctahedra. There are two shorter (3.12 Å) and one longer (3.21 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to eight Na and three In atoms. The In–In bond length is 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si3ClO16 by Materials Project

Na4Al3Si3O16Cl crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four 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 2.34–2.40 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ClO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the third 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 2.37–2.39 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 2.37–2.77 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and 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 Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 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 Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to four O atoms. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2(SiO4)3 by Materials Project

Na2Al2(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. 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 corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. 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 corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si 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 water-like geometry to two Na atoms. In the twenty-third O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-fourth O site, O is bonded in a water-like geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa4Te2PdO22 by Materials Project

KNa4PdTe2O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.59–2.97 Å. There are four 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 2.20–2.66 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.98 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 2.32–2.87 Å. Pd is bonded to six O atoms to form PdO6 octahedra that share an edgeedge with one PdO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one TeO6 trigonal bipyramid. There are a spread of Pd–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form distorted TeO6 trigonal bipyramids that share an edgeedge with one PdO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.66 Å. In the second Te site, Te is bonded to six O atoms to form distorted TeO6 octahedra that share edges with two equivalent PdO6 octahedra. There are a spread of Te–O bond distances ranging from 1.85–2.21 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Na and one Te atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a single-bond geometry to one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Te atom. In the fifth O site, O is bonded to one K, one Na, one Pd, and one Te atom to form distorted OKNaTePd trigonal pyramids that share a cornercorner with one ONa2TePd trigonal pyramid, an edgeedge with one OKNa2Te tetrahedra, and edges with two ONa2TePd trigonal pyramids. In the sixth O site, O is bonded to two Na, one Pd, and one Te atom to form distorted ONa2TePd trigonal pyramids that share a cornercorner with one OKNaTePd trigonal pyramid, an edgeedge with one OKNa2Te tetrahedra, and edges with two OKNaTePd trigonal pyramids. In the seventh O site, O is bonded to one K, one Na, one Pd, and one Te atom to form distorted OKNaTePd trigonal pyramids that share a cornercorner with one OKNa2Te tetrahedra, an edgeedge with one OKNa2Te tetrahedra, and edges with two OKNaTePd trigonal pyramids. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Pd, and one Te atom. In the ninth O site, O is bonded in a water-like geometry to one Pd and one Te atom. In the tenth O site, O is bonded to one K, two Na, and one Te atom to form a mixture of distorted edge and corner-sharing OKNa2Te tetrahedra. In the eleventh O site, O is bonded in a linear geometry to one Na and one Te atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one Te atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.25 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.25 Å. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a water-like geometry to one K and one Na atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the twentieth O site, O is bonded in a distorted linear geometry to one K and one O atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom.

36 MATERIALS SCIENCE↗