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DOE OSTI2020

Materials Data on Na3V24O58 by Materials Project

Na3V24O58 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.52 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 2.16–2.68 Å. In the third Na site, Na is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. There are twenty-four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.43 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.39 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.39 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.02 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.45 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.38 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.27 Å. In the tenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.36 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.34 Å. In the thirteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.29 Å. In the fourteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.39 Å. In the fifteenth V site, V is bonded in a distorted octahedral geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. In the sixteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.30 Å. In the seventeenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.41 Å. In the eighteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.60–2.50 Å. In the nineteenth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the twentieth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the twenty-first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.42 Å. In the twenty-second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. In the twenty-third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.41 Å. In the twenty-fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.38 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a linear geometry to two V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the seventh O site, O is bonded to four V atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eighth O site, O is bonded to four V atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the ninth O site, O is bonded in a distorted single-bond geometry to two V atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na and two V atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three V atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to four V atoms. In the eighteenth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one V atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one V atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one V atom. In the twenty-ninth O site, O is bonded in a linear geometry to two V atoms. In the thirtieth O site, O is bonded in a linear geometry to two V atoms. In the thirty-first O site, O is bonded in a linear geometry to two V atoms. In the thirty-second O site, O is bonded in a linear geometry to two V atoms. In the thirty-third O site, O is bonded in a single-bond geometry to one V atom. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one V atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the thirty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fortieth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-third O site, O is bonded in a 4-coordinate geometry to four V atoms. In the forty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to four V atoms. In the forty-fifth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the forty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-seventh O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-eighth O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fiftieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fifty-first O site, O is bonded in a distorted single-bond geometry to two V atoms. In the fifty-second O site, O is bonded in a 1-coordinate geometry to one Na and two V atoms. In the fifty-third O site, O is bonded to four V atoms to form distorted corner-sharing OV4 trigonal pyramids. In the fifty-fourth O site, O is bonded to four V atoms to form distorted corner-sharing OV4 trigonal pyramids. In the fifty-fifth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the fifty-sixth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the fifty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the fifty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na10(Ga2Sn)3 by Materials Project

Na10(Ga2Sn)3 crystallizes in the tetragonal P4_2/mnm 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 three Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.19–3.32 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to six Ga and two equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.29 Å) Na–Ga bond lengths. Both Na–Sn bond lengths are 3.48 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to three Ga and two Sn atoms. There are one shorter (3.28 Å) and two longer (3.31 Å) Na–Ga bond lengths. There are one shorter (3.26 Å) and one longer (3.35 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.41–3.57 Å. There are two shorter (3.30 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Na–Sn bond lengths are 3.30 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. There are a spread of Ga–Ga bond distances ranging from 2.71–2.78 Å. The Ga–Sn bond length is 2.83 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Na and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. The Ga–Ga bond length is 2.76 Å. The Ga–Sn bond length is 2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to nine Na and one Ga atom. In the second Sn site, Sn is bonded to ten Na and two equivalent Ga atoms to form edge-sharing SnNa10Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na8Ga42O67 by Materials Project

Na8Ga42O67 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.12–2.24 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.89 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the fourth Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Na–O bond distances ranging from 2.18–2.23 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.05–2.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.97 Å. In the eighth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.19 Å. There are forty-two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.34 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.21 Å. In the fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.21 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Ga–O bond distances ranging from 1.87–1.98 Å. In the sixth Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.84 Å. In the seventh Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.85 Å. In the eighth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.05 Å. In the ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the tenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.14 Å. In the eleventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ga–O bond length. In the thirteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.12 Å. In the fourteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.22 Å. In the fifteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.13 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the eighteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.14 Å. In the nineteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the twentieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.23 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the twenty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ga–O bond distances ranging from 1.89–1.92 Å. In the twenty-third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.81–1.95 Å. In the twenty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the twenty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. In the twenty-sixth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the twenty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twenty-eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.81–1.91 Å. In the twenty-ninth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.42 Å. In the thirtieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.26 Å. In the thirty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.31 Å. In the thirty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ga–O bond distances ranging from 1.89–2.01 Å. In the thirty-third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.23 Å. In the thirty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.21 Å. In the thirty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the thirty-sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ga–O bond distances ranging from 1.81–1.90 Å. In the thirty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Ga–O bond distances ranging from 1.78–1.96 Å. In the thirty-eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ga–O bond length. In the thirty-ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the fortieth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.33 Å. In the forty-first Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3FeC6O17 by Materials Project

Na3FeC6O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.96 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 2.38–2.90 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 2.27–2.83 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom. In the sixth 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 seventh O site, O is bonded in a water-like geometry to two Na atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.30 Å. In the ninth O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na and one C atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one C atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na6Mg3B9P6H3O38 by Materials Project

Na6Mg3B9P6H3O38 crystallizes in the hexagonal P6_3 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 2.40–2.57 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are three shorter (2.35 Å) and three longer (2.86 Å) Na–O bond lengths. 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 2.36–2.71 Å. In the fourth Na site, Na is bonded in a distorted single-bond geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.56–3.00 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two BO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na, one B, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Mg, and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Mg, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Mg and two B atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na, one B, and one H atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na, one B, and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2CO6 by Materials Project

Na2CO6 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 to six O atoms to form distorted corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.28–2.56 Å. In the second 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 2.27–2.84 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the fourth Na site, Na is bonded to six O atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a trigonal planar geometry to two Na and one O atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one C atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2Na6Zn4Si14O45 by Materials Project

K2Na6Zn4Si14O45 crystallizes in the monoclinic Cm 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 2.73–3.10 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 2.24–2.44 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 2.25–2.72 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–3.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are seven 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 ZnO4 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 Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 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 fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one Zn, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Na, one Zn, and one Si atom. In the thirteenth O site, O is bonded to two equivalent Na, one Zn, and one Si atom to form corner-sharing ONa2ZnSi tetrahedra. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Na atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in a distorted L-shaped geometry to one K and one Na atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na5TlSn3 by Materials Project

Na5TlSn3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.18–3.61 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to one Tl and four Sn atoms. The Na–Tl bond length is 3.34 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.71 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to two equivalent Tl and three Sn atoms. There are one shorter (3.23 Å) and one longer (3.40 Å) Na–Tl bond lengths. There are a spread of Na–Sn bond distances ranging from 3.17–3.39 Å. In the fourth Na site, Na is bonded in a 2-coordinate geometry to two equivalent Tl and five Sn atoms. There are one shorter (3.24 Å) and one longer (3.76 Å) Na–Tl bond lengths. There are a spread of Na–Sn bond distances ranging from 3.19–3.66 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Tl and five Sn atoms. The Na–Tl bond length is 3.24 Å. There are a spread of Na–Sn bond distances ranging from 3.26–3.69 Å. Tl is bonded in a 9-coordinate geometry to six Na and three Sn atoms. There are two shorter (3.18 Å) and one longer (3.21 Å) Tl–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms. The Sn–Sn bond length is 2.96 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na15S5Cl(O5F)4 by Materials Project

Na15S5Cl(O5F)4 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with five NaClO4F octahedra, corners with four SO4 tetrahedra, and faces with three NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 9–89°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. The Na–Cl bond length is 2.70 Å. The Na–F bond length is 2.25 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.53 Å. There are one shorter (2.30 Å) and one longer (2.42 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and a faceface with one NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 15–77°. There are a spread of Na–O bond distances ranging from 2.45–2.53 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–75°. There are three shorter (2.42 Å) and one longer (2.46 Å) Na–O bond lengths. Both Na–F bond lengths are 2.34 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–77°. There are a spread of Na–O bond distances ranging from 2.43–2.52 Å. There are one shorter (2.33 Å) and one longer (2.34 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with four NaClO4F octahedra, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and faces with two NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 9–89°. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. The Na–Cl bond length is 2.90 Å. The Na–F bond length is 2.47 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are one shorter (2.29 Å) and one longer (2.53 Å) Na–F bond lengths. In the eighth Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with four NaClO4F octahedra, corners with four SO4 tetrahedra, edges with two equivalent NaClO4F octahedra, and faces with two equivalent NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 4–88°. There are three shorter (2.45 Å) and one longer (2.51 Å) Na–O bond lengths. The Na–Cl bond length is 2.88 Å. The Na–F bond length is 2.30 Å. In the ninth Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with six NaO4F2 octahedra, corners with four SO4 tetrahedra, and faces with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–88°. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. The Na–Cl bond length is 2.76 Å. The Na–F bond length is 2.43 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with two NaO4F2 octahedra, corners with four SO4 tetrahedra, and faces with two equivalent NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are three shorter (2.42 Å) and one longer (2.47 Å) Na–O bond lengths. There are one shorter (2.32 Å) and one longer (2.35 Å) Na–F bond lengths. There are seven inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with twelve NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with ten NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with nine NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with twelve NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with three equivalent FNa6 octahedra and a faceface with one ClNa6 octahedra. The corner-sharing octahedral tilt angles are 70°. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 7–68°. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 13–64°. In the fifteenth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 10–69°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form distorted ClNa6 octahedra that share corners with six FNa6 octahedra and a faceface with one ONa3S tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with three equivalent FNa6 octahedra, corners with three ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with three ClNa6 octahedra, corners with three equivalent ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the third F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with six ONa3S tetrahedra and faces with two FNa6 octahedra. In the fourth F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with three ClNa6 octahedra, corners with three equivalent FNa6 octahedra, and corners with two equivalent ONa3S tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3V5O23 by Materials Project

Na3V5O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 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 2.25–2.86 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.42 Å. In the second V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.40 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.31 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.35 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Na and two V atoms. In the third O site, O is bonded in a linear geometry to one Na and one V atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to one Na and three V atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two V atoms. In the eighth O site, O is bonded in a single-bond geometry to one V atom. In the ninth O site, O is bonded in a water-like geometry to two V atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to one Na and one V atom. 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 distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.26 Å. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Na atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twenty-first O site, O is bonded in a 1-coordinate 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 Na and one O atom. The O–O bond length is 1.23 Å. In the twenty-third O site, O is bonded in a water-like geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na6Si2O7 by Materials Project

Na6Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the second 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 2.30–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.05 Å. In the fourth 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 2.28–2.56 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 2.31–2.79 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 2.36–2.54 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the ninth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the twelfth 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 2.26–2.63 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the fourteenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.37–2.65 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. In the sixteenth 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 2.28–2.53 Å. In the seventeenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the eighteenth 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 2.27–2.44 Å. In the nineteenth 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 2.32–2.67 Å. In the twentieth 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 2.28–2.58 Å. In the twenty-first 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 2.35–2.85 Å. In the twenty-second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. In the twenty-third 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 2.31–2.44 Å. In the twenty-fourth 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 2.28–2.45 Å. There are eight 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 NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 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, corners with three NaO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with four NaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three NaO4 tetrahedra, and corners with two NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three NaO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Na1+ and two Si4+ atoms to form distorted corner-sharing ONa2Si2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted ONa4Si trigonal bipyramids that share corners with two equivalent ONa4Si trigonal bipyramids, a cornercorner with one ONa2Si2 trigonal pyramid, and an edgeedge with one ONa2Si2 trigonal pyramid. In the tenth O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted ONa4Si trigonal bipyramids that share corners with two equivalent ONa4Si trigonal bipyramids, corners with three ONa2Si2 trigonal pyramids, and an edgeedge with one ONa4Si trigonal bipyramid. In the eleventh O2- site, O2- is bonded to two Na1+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing ONa2Si2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Na1+ and two Si4+ atoms to form distorted corner-sharing ONa2Si2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted ONa4Si trigonal bipyramids that share a cornercorner with one ONa2Si2 trigonal pyramid and an edgeedge with one ONa4Si trigonal bipyramid. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KNa3V2(MoO5)2 by Materials Project

KNa3V2(MoO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.92 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.89 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.90 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.91 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.96 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.92 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.20 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.88 Å. There are twenty-four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the seventh 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 2.36–3.03 Å. In the eighth 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 2.33–3.05 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.97 Å. In the tenth 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 2.33–2.77 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.90 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.93 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.00 Å. In the fourteenth 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 2.34–2.80 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.98 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.98 Å. In the seventeenth 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 2.33–2.76 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.01 Å. In the nineteenth 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 2.33–3.03 Å. In the twentieth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.99 Å. In the twenty-first 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 2.34–2.76 Å. In the twenty-second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.93 Å. In the twenty-third 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 2.31–2.77 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. There are sixteen inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of V–O bond distances ranging from 1.77–1.91 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–45°. There is two shorter (1.78 Å) and two longer (1.88 Å) V–O bond length. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of V–O bond distances ranging from 1.76–1.90 Å. In the fifth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the sixth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the seventh V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the eighth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the ninth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the tenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the eleventh V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the twelfth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the thirteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the fourteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. In the fifteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the sixteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. There are sixteen inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mo–O bond distances ranging from 2.03–2.20 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Mo–O bond distances ranging from 2.03–2.20 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.16 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mo–O bond distances ranging from 2.03–2.22 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.16 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mo–O bond distances ranging from 2.03–2.22 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two V

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3GeMo3O19 by Materials Project

Na3Mo3GeO19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 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 2.35–2.86 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 2.36–2.96 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.56 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.33 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.17 Å. Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Mo, and one Ge atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the seventh O site, O is bonded in a linear geometry to one Na and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Mo atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Mo atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Mo and one Ge atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Ge atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na8Fe6P6(O8F3)3 by Materials Project

Na8Fe6P6(O8F3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.36–2.54 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are two shorter (2.58 Å) and two longer (2.59 Å) Na–O bond lengths. There are two shorter (2.41 Å) and one longer (2.64 Å) Na–F bond lengths. In the third Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. There are a spread of Na–F bond distances ranging from 2.49–2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.01 Å) and two longer (2.07 Å) Fe–O bond lengths. There is one shorter (1.90 Å) and one longer (2.03 Å) Fe–F bond length. In the second Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.01 Å. There are one shorter (1.96 Å) and one longer (2.04 Å) Fe–F bond lengths. In the third Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. There is one shorter (1.95 Å) and one longer (2.04 Å) Fe–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. All P–O bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Na and one Fe atom. In the second F site, F is bonded in a 4-coordinate geometry to three Na and one Fe atom. In the third F site, F is bonded in a distorted square pyramidal geometry to three Na and two Fe atoms. In the fourth F site, F is bonded in a square co-planar geometry to two equivalent Na and two equivalent Fe atoms. In the fifth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one Fe atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na16W3(NO3)4 by Materials Project

Na16W3(NO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one WNO3 tetrahedra, corners with two NaN2O2 tetrahedra, corners with two equivalent NaNO3 trigonal pyramids, an edgeedge with one NaO5 square pyramid, edges with two WNO3 tetrahedra, and an edgeedge with one NaNO3 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second 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 2.17–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.96 Å. In the fifth Na1+ site, Na1+ is bonded to two N+2.50- and two O2- atoms to form distorted NaN2O2 tetrahedra that share corners with two NaO5 square pyramids, a cornercorner with one NaNO3 tetrahedra, corners with three WNO3 tetrahedra, and corners with two NaNO3 trigonal pyramids. There are one shorter (2.29 Å) and one longer (2.42 Å) Na–N bond lengths. There are one shorter (2.35 Å) and one longer (2.42 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two N+2.50- and two O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Na–N bond lengths. There are one shorter (2.22 Å) and one longer (2.57 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to two N+2.50- and two O2- atoms to form distorted NaN2O2 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaNO3 tetrahedra, corners with three WNO3 tetrahedra, and corners with two NaNO3 trigonal pyramids. There are one shorter (2.51 Å) and one longer (2.57 Å) Na–N bond lengths. There are one shorter (2.22 Å) and one longer (2.55 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to two N+2.50- and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.50 Å) Na–N bond lengths. There are one shorter (2.40 Å) and one longer (2.47 Å) Na–O bond lengths. In the ninth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–3.04 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaN2O2 tetrahedra, corners with two equivalent WNO3 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, edges with two NaO5 square pyramids, an edgeedge with one NaNO3 tetrahedra, and an edgeedge with one WNO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.18–2.72 Å. In the eleventh 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 2.36–2.80 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one NaN2O2 tetrahedra, a cornercorner with one WNO3 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaNO3 tetrahedra, and an edgeedge with one WNO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.13–2.68 Å. In the thirteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with two NaN2O2 tetrahedra, corners with four WNO3 tetrahedra, and an edgeedge with one NaO5 square pyramid. The Na–N bond length is 2.46 Å. There are two shorter (2.40 Å) and one longer (2.56 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two NaN2O2 tetrahedra, corners with three WNO3 tetrahedra, and edges with two NaO5 square pyramids. The Na–N bond length is 2.40 Å. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. In the fifteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 trigonal pyramids that share corners with three NaO5 square pyramids, corners with two NaN2O2 tetrahedra, and corners with three WNO3 tetrahedra. The Na–N bond length is 2.38 Å. There are a spread of Na–O bond distances ranging from 2.13–2.54 Å. In the sixteenth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to one N+2.50- and three O2- atoms. The Na–N bond length is 2.62 Å. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share corners with two NaN2O2 tetrahedra, corners with three NaNO3 trigonal pyramids, and edges with two NaO5 square pyramids. The W–N bond length is 1.80 Å. There is one shorter (1.87 Å) and two longer (1.88 Å) W–O bond length. In the second W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share corners with three NaO5 square pyramids, corners with four NaN2O2 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, and an edgeedge with one NaO5 square pyramid. The W–N bond length is 1.79 Å. There are a spread of W–O bond distances ranging from 1.88–1.90 Å. In the third W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with three NaN2O2 tetrahedra, corners with three NaNO3 trigonal pyramids, and an edgeedge with one NaO5 square pyramid. The W–N bond length is 1.80 Å. There is one shorter (1.87 Å) and two longer (1.88 Å) W–O bond length. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal non-coplanar geometry to three Na1+ atoms. In the second N+2.50- site, N+2.50- is bonded to three Na1+ and one W6+ atom to form distorted NNa3W tetrahedra that share a cornercorner with one ONa5W octahedra and corners with three ONa4W square pyramids. The corner-sharing octahedral tilt angles are 62°. In the third N+2.50- site, N+2.50- is bonded in a rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the fourth N+2.50- site, N+2.50- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one W6+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 square pyramids that share corners with two ONa4W square pyramids, a cornercorner with one ONa5 trigonal bipyramid, an edgeedge with one ONa5W octahedra, and an edgeedge with one ONa5 trigonal bipyramid. In the fifth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 square pyramids that share corners with two ONa4W square pyramids, corners with two equivalent NNa3W tetrahedra, and a cornercorner with one ONa5 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the seventh O2- site, O2- is bonded to five Na1+ and one W6+ atom to form distorted ONa5W octahedra that share corners with two equivalent ONa4W square pyramids, a cornercorner with one NNa3W tetrahedra, and an edgeedge with one ONa5W octahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the ninth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 trigonal bipyramids that share corners with two ONa5 square pyramids, an edgeedge with one ONa5W octahedra, and an edgeedge with one ONa5 square pyramid. In the tenth O2- site, O2- is bonded to four Na1+ and one W6+ atom to form distorted ONa4W square pyramids that share corners with two equivalent ONa5W octahedra, corners with two ONa5 square pyramids, a cornercorner with one NNa3W tetrahedra, and an edgeedge with one ONa5W octahedra. The corner-sharing octahedra tilt angles range from 17–23°. In the eleventh O2- site, O2- is bonded to five Na1+ and one W6+ atom to form distorted ONa5W octahedra that share an edgeedge with one ONa5W octahedra, edges with two ONa4W square pyramids, and an edgeedge with one ONa5 trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2ZrSi3O11 by Materials Project

Na2ZrSi3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.69 Å. In the second Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. In the third Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. In the fourth Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.71 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 SiO4 tetrahedra and edges with four NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.13 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with four NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.13 Å. 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 two ZrO6 octahedra, corners with two SiO4 tetrahedra, and edges with three NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and edges with three NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eleventh O site, O is bonded in a water-like geometry to two Na atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na6Te(W3O23)2 by Materials Project

Na6Te(W3O23)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–3.06 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 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 2.36–2.93 Å. There are three 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 1.75–2.42 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 1.76–2.30 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 1.77–2.41 Å. Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.96 Å) and two longer (1.99 Å) Te–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two W, and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two W and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to two W and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two W atoms. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a single-bond geometry to one W atom. In the eighth O site, O is bonded in a single-bond geometry to one W atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Na and one W atom. In the tenth O site, O is bonded in a linear geometry to one Na and one W atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one W atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.31 Å. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and one O atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.34 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. 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 bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in an L-shaped geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba12Na15Li8N6 by Materials Project

Na15Li8Ba12N6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to five Na and five Ba atoms. There are a spread of Na–Na bond distances ranging from 3.60–3.84 Å. There are a spread of Na–Ba bond distances ranging from 4.24–4.41 Å. In the second Na site, Na is bonded in a 11-coordinate geometry to five Na and six Ba atoms. There are a spread of Na–Na bond distances ranging from 3.75–3.87 Å. There are a spread of Na–Ba bond distances ranging from 4.16–4.45 Å. In the third Na site, Na is bonded in a distorted q6 geometry to six Na and three equivalent Ba atoms. All Na–Ba bond lengths are 4.32 Å. In the fourth Na site, Na is bonded to six equivalent Na and six equivalent Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six equivalent NBa3Li3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Na–Ba bond lengths are 4.33 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. All Li–N bond lengths are 2.10 Å. In the second Li site, Li is bonded in a bent 150 degrees geometry to two equivalent N atoms. Both Li–N bond lengths are 2.04 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in an L-shaped geometry to five Na and two equivalent N atoms. Both Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.50 Å. N is bonded to three Li and three Ba atoms to form distorted NBa3Li3 octahedra that share a cornercorner with one NaBa6Na6 cuboctahedra, corners with two equivalent NBa3Li3 octahedra, and edges with two equivalent NBa3Li3 octahedra. The corner-sharing octahedral tilt angles are 41°.

36 MATERIALS SCIENCE↗