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DOE OSTI2020

Materials Data on Na3Si by Materials Project

Na3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing NaNa4Si4 tetrahedra. All Na–Na bond lengths are 3.17 Å. All Na–Si bond lengths are 3.17 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na14Tl18Hg by Materials Project

K6Na14HgTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.08 Å. There are a spread of K–Na bond distances ranging from 3.87–4.13 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.36 Å) and three longer (3.37 Å) Na–Tl bond lengths. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent HgTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.28 Å) and two longer (3.56 Å) Na–Tl bond lengths. Hg is bonded to twelve equivalent Tl atoms to form HgTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Hg–Tl bond lengths are 3.24 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Hg, and five equivalent Tl atoms. There are one shorter (3.38 Å) and four longer (3.42 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Fe7P6(O8F)3 by Materials Project

Na7Fe7(PO4)6F3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Na–O bond lengths. All Na–F bond lengths are 2.40 Å. In the fifth 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 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. In the sixth 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 2.24–2.72 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. 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 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.20 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.34 Å. The Fe–F bond length is 2.15 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.31 Å) and two longer (2.32 Å) Fe–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ti4Si3O22 by Materials Project

Na4Ti4Si3O16(O2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three hexaoxane molecules and one Na4Ti4Si3O16 framework. In the Na4Ti4Si3O16 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with six equivalent TiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are one shorter (2.21 Å) and three longer (2.90 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.38 Å) and two longer (2.68 Å) Na–O bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent SiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There is three shorter (1.94 Å) and three longer (1.96 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent SiO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to one Na and three equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBeSi3O8 by Materials Project

(Na2Be2Si6O15)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Na2Be2Si6O15 framework. In the Na2Be2Si6O15 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. Be is bonded in a trigonal planar geometry to three O atoms. There are a spread of Be–O bond distances ranging from 1.52–1.55 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a trigonal planar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.56–1.60 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si site, Si is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.54 Å) and one longer (1.61 Å) Si–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two equivalent Be atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Be, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SeO9 by Materials Project

Na2SeO9 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.62 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.53 Å) and four longer (2.57 Å) Na–O bond lengths. Se is bonded in a see-saw-like geometry to four O atoms. There is two shorter (1.71 Å) and two longer (2.06 Å) Se–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Se atoms. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Te(PO5)6 by Materials Project

Na6Te(PO5)6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.50–2.64 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Na–O bond distances ranging from 2.28–2.59 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Te–O bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in an L-shaped geometry to two Na atoms. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Rh by Materials Project

Na3Rh crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted bent 120 degrees geometry to two equivalent Rh atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Na–Rh bond lengths. In the second Na site, Na is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms. There are one shorter (2.94 Å) and two longer (2.98 Å) Na–Rh bond lengths. In the third Na site, Na is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Na–Rh bond lengths. Rh is bonded in a 8-coordinate geometry to eight Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3C2O7F3 by Materials Project

NaCa3C2O7F3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to six O and two F atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.67 Å. There are two shorter (2.29 Å) and one longer (2.31 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.70 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.72 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.45 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 are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Ca atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. There are three inequivalent F sites. In the first F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11N7O16 by Materials Project

(Na11(N3O8)2)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Na11(N3O8)2 framework. In the Na11(N3O8)2 framework, there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.38 Å) and one longer (2.43 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.36–2.87 Å. In the 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 2.21–2.50 Å. In the fifth 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 2.27–2.94 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.27 Å) and one longer (2.40 Å) Na–O bond lengths. In the seventh 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 2.29–2.48 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.50 Å. In the tenth 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 2.26–2.59 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 2.31–3.06 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.43 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.33 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the sixth N3+ site, N3+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one N3+, and one O2- atom. The O–O bond length is 1.42 Å. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the seventh O2- site, O2- is bonded to three Na1+ and one N3+ atom to form distorted corner-sharing ONa3N trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one N3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Dendrite-Resistant Sodium/Porous-Carbon Anode for Solid-State Batteries – Strategies and Challenges for Low-Pressure Operation

Sodium solid-state batteries (Na-SSB) have gained interest recently due to the abundance of Na over Li, but they still tend to fail due to dendrites under practical current densities and cycling capacities. To overcome this, Na-SSBs are frequently tested with impractically high applied pressure. In this work, a porous carbon interfacial layer is utilized in conjunction with Na-ß”-Al2O3 solid electrolytes to enable Na-cycling at milder cell pressures. This sodium/porous carbon layer enables improved solid-state Na cycling in symmetric cells, up to a current density of 10 mA cm-2 at 25 °C. Cycling up to 1 mAh cm-2 is challenging with low pressure, but 1 mAh cm-2 capacity can be reliably cycled at 1 mA cm-2 at an elevated temperature of 60 °C in symmetric cells. Finally, the evolution of the interface and sodium/carbon anode is evaluated with cryogenic ion-milling and cross-sectional imaging revealing that, depending on testing temperature, pressure, current density, and capacity, void formation, Na-extraction from porous carbon, delamination of the porous carbon matrix, or a combination of these occurs at the interface between Na-metal and BASE. Despite this, excellent dendrite resistance is achieved, and a full-cell design utilizing a Na-transition metal oxide cathode is still able to achieve an areal capacity of ~ 2.7 mAh cm-2 at 0.125 mA cm-2. This work demonstrates an alternative pathway toward a Na-metal anode for Na-SSBs without the requirement of excessive stack pressure.

low-cost↗
DOE OSTI2026

Tuning Solid Electrolyte Interphase Formation before Plating Onset in Anode-Free Sodium Batteries

Sodium (Na) batteries are of growing interest due to the higher earth abundance of sodium than lithium, as well as their promising theoretical energy density when metallic Na anodes are used. However, Na plating and stripping are heavily influenced by the physicochemical properties of the solid electrolyte interphase (SEI), which is directly influenced by the solvent and salt used for the electrolyte. While most studies focus on the SEI that forms on the surface of Na metal after plating, we expand this analysis by identifying a nanoscale “pre-plating” SEI that forms on the current collector (CC) prior to the onset of Na plating. Here, we systematically investigate an array of Na salt and glyme solvents in the electrolyte and determine the associated impacts on pre-plating SEI formation on aluminum CCs. By combining analytical electrochemistry approaches with a multimodal suite of spectroscopy techniques (X-ray, infrared, and Raman), supported by density functional theory calculations, we reveal a direct correlation between the Na + coordination environment and pre-plating SEI composition. We find that longer-chain glymes produce larger proportions of organic alkoxide products in the interphase, consistent with increased Na + −glyme interactions, while the fraction of salt-derived inorganic products (e.g., NaF) correlates with Na + −anion coordination. These insights highlight the critical influence of electrolyte composition particularly solvent identity and Na + coordination on the initial SEI formation in anode-free Na batteries.

anode-free batteries↗
DOE OSTI2024

LaCl 3 -based sodium halide solid electrolytes with high ionic conductivity for all-solid-state batteries

To enable high performance of all solid-state batteries, a catholyte should demonstrate high ionic conductivity, good compressibility and oxidative stability. Here, a LaCl 3 -based Na + superionic conductor (Na 1–x Zr x La 1–x Cl 4 ) with high ionic conductivity of 2.9 × 10 –4 S cm –1 (30 °C), good compressibility and high oxidative potential (3.80 V vs. Na 2 Sn) is prepared via solid state reaction combining mechanochemical method. X-ray diffraction reveals a hexagonal structure (P6 3 /m) of Na 1–x Zr x La 1–x Cl 4 , with Na + ions forming a one-dimensional diffusion channel along the c-axis. First-principle calculations combining with X-ray absorption fine structure characterization etc. reveal that the ionic conductivity of Na 1–x Zr x La 1–x Cl 4 is mainly determined by the size of Na + -channels and the Na + /La 3+ mixing in the one-dimensional diffusion channels. When applied as a catholyte, the NaCrO 2 ||Na 0.7 Zr 0.3 La 0.7 Cl 4 ||Na 3 PS 4 ||Na 2 Sn all-solid-state batteries demonstrate an initial capacity of 114 mA h g –1 and 88% retention after 70 cycles at 0.3 C. In addition, a high capacity of 94 mA h g –1 can be maintained at 1 C current density.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Materials design of sodium chloride solid electrolytes Na3MCl6 for all-solid-state sodium-ion batteries

All-solid-state sodium-ion batteries have attracted increasing attention owing to the low cost of sodium and the enhanced safety compared to conventional Li-ion batteries. Recently, halides have been considered as promising solid electrolytes (SEs) due to their favorable combination of high ionic conductivity and chemical stability against high-voltage cathode materials. Although a wide variety of lithium chloride SEs, Li 3 MCl 6 , have been developed for high-voltage all-solid-state batteries, only a limited number of sodium chloride SEs have been reported. This study aims to offer a material design insight for the development of sodium chloride SEs through systematic assessment of the phase stability, electrochemical stability, and transport properties of novel Na 3 MCl 6 SEs. Structural calculations indicate that Na 3 MCl 6 exhibits trigonal $P\bar{3}$1c, monoclinic P2 1 /n, and trigonal $R\bar{3}$ phases, and the stable phase of Na 3 MCl 6 is dependent on the type and ionic radius of M. Na 3 MCl 6 typically exhibits a high oxidation potential, demonstrating good electrochemical stability against cathodes. The bond-valence site energy and ab initio molecular dynamics calculations revealed that Na 3 MCl 6 with P2 1 /n and $R\bar{3}$ phases showed low ionic conductivity, while the $P\bar{3}$1c phase slightly improved the ionic conductivity of Na 3 MCl 6 . The formation of Na vacancies by aliovalent substitution considerably increased the ionic conductivity up to four orders of magnitude for pristine Na 3 MCl 6 , exhibiting ~10 –5 S cm –1 for trigonal $P\bar{3}$1c and $R\bar{3}$ phases. The formation of defects could further enhance the ionic conductivity of Na 3 MCl 6 , and the optimization of defect type and ratio can be helpful in developing superionic Na chloride SEs. The material design of Na 3 MCl 6 in this study will provide fundamental guidelines for the development of novel sodium halide SEs for all-solid-state sodium-ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Stable all-solid-state sodium-sulfur batteries for low-temperature operation enabled by sodium alloy anode and confined sulfur cathode

All-solid-state sodium-sulfur (Na-S) batteries are promising for stationary energy storage devices because of their low operating temperatures (less than 100 °C), improved safety, and low-cost fabrication. Using Na alloy instead of Na metal as an anode in Na-S batteries can prevent dendrite growth and improve interfacial stability between the anode and solid electrolytes to achieve long-cycling stability. A high-sulfur content cathode possessing high sulfur utilization is also important to enable an energy-dense Na-S battery. In this work, we studied Na-Sb and Na- Sn alloy anodes and demonstrated the superiority of Na 3 Sb alloy undergoing a stable Na alloying/dealloying process at 0.04 mA cm -2 for over 500 hours. Combining the optimized Na3Sb alloy anode with sulfur-carbon composites prepared by the vapor deposition approach, the full cell shows a high sulfur specific capacity and improved rate performance. Moreover, the all-solid-state Na alloy-S battery can deliver a high initial discharge specific capacity of 1377 mAh g -1 and maintain good capacity retention of 70 % after 180 cycles at 60 °C. Further, post-cycle characterizations show that both the anode and cathode perform a reversible discharge/charge process after the 1st cycle, and the cathode undergoes significantly rearranged distributions of carbon and solid-state electrolytes after 180 cycles due to severe volume change induced by repeated sodiation/desodiation process.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Na10YbSn12 by Materials Project

Na10YbSn12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Sn atoms to form corner-sharing NaSn4 tetrahedra. All Na–Sn bond lengths are 3.24 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to one Yb and nine equivalent Sn atoms. The Na–Yb bond length is 3.76 Å. There are three shorter (3.47 Å) and six longer (3.54 Å) Na–Sn bond lengths. Yb is bonded in a 12-coordinate geometry to four equivalent Na and twelve equivalent Sn atoms. All Yb–Sn bond lengths are 3.47 Å. Sn is bonded in a 9-coordinate geometry to five Na, one Yb, and three equivalent Sn atoms. There are one shorter (2.91 Å) and two longer (3.00 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5SnSb3 by Materials Project

Na5SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four equivalent SnSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, edges with two NaSb4 tetrahedra, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.11–3.24 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.31–3.48 Å. In the third Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, edges with two SnSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.08–3.19 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.34–3.71 Å. In the fifth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share a cornercorner with one SnSb4 tetrahedra, corners with seven NaSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three SnSb4 tetrahedra, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.20–3.58 Å. In the sixth Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four SnSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, a cornercorner with one NaSb4 trigonal pyramid, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, an edgeedge with one NaSb5 trigonal bipyramid, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.16–3.31 Å. In the seventh Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with two equivalent NaSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.08–3.21 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.19–3.68 Å. In the ninth Na1+ site, Na1+ is bonded to four Sb3- atoms to form distorted NaSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra, corners with seven NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with two NaSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Na–Sb bond distances ranging from 3.21–3.38 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.28–3.56 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, edges with two NaSb4 tetrahedra, edges with two equivalent NaSb5 trigonal bipyramids, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Sn–Sb bond distances ranging from 2.87–2.95 Å. In the second Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, a cornercorner with one NaSb5 trigonal bipyramid, corners with three equivalent NaSb4 trigonal pyramids, edges with two NaSb4 tetrahedra, and an edgeedge with one NaSb5 trigonal bipyramid. There are a spread of Sn–Sb bond distances ranging from 2.85–2.99 Å. There are six inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Na1+ and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Na1+ and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Na1+ and two Sn4+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two Sn4+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven Na1+ and one Sn4+ atom. In the sixth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Na1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗