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DOE OSTI2020

Materials Data on Na4Ga8Ge15 by Materials Project

Na4Ga8Ge15 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Na–Ga bond lengths are 3.43 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Na–Ge bond lengths are 3.62 Å. Ga is bonded in a 3-coordinate geometry to one Na, one Ga, and three equivalent Ge atoms. The Ga–Ga bond length is 2.55 Å. All Ga–Ge bond lengths are 2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.52 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Na, two equivalent Ga, and two Ge atoms. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TeO5 by Materials Project

Na2TeO5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Na2TeO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.37 Å) and two longer (2.40 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.30 Å. Te is bonded in a distorted trigonal pyramidal geometry to four equivalent O atoms. All Te–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa3(PO4)2 by Materials Project

Na3Ba(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to one O atom. The Na–O bond length is 2.39 Å. In the second Na site, Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Na–O bond lengths are 2.30 Å. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are six shorter (2.78 Å) and six longer (3.25 Å) Ba–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Na, three equivalent Ba, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TlHg by Materials Project

Na2HgTl crystallizes in the cubic F-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 Tl atoms to form distorted corner-sharing NaTl4 tetrahedra. All Na–Tl bond lengths are 3.28 Å. In the second Na site, Na is bonded to four equivalent Hg atoms to form distorted corner-sharing NaHg4 tetrahedra. All Na–Hg bond lengths are 3.28 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Tl atoms. All Hg–Tl bond lengths are 3.28 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa(SeO5)2 by Materials Project

NaLa(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one La, and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one La, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one La, and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one La atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Na, one La, and one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one La atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one La, and one Se atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one La, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4ZnSe3 by Materials Project

Na4ZnSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.87–3.62 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.05–3.32 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.33–3.07 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.62 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two Se2- atoms. There are one shorter (2.02 Å) and one longer (3.18 Å) Na–Se bond lengths. In the sixth Na1+ site, Na1+ is bonded in a distorted water-like geometry to two Se2- atoms. There are one shorter (1.89 Å) and one longer (2.52 Å) Na–Se bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Zn2+ and three Se2- atoms. The Na–Zn bond length is 2.74 Å. There are a spread of Na–Se bond distances ranging from 2.50–3.51 Å. In the eighth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 1.88–3.40 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to one Na1+ and three Se2- atoms. There are a spread of Zn–Se bond distances ranging from 1.79–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Zn–Se bond distances ranging from 1.61–2.38 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted linear geometry to six Na1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a distorted linear geometry to two Na1+ and one Zn2+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Na1+ and one Zn2+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Na1+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Na1+ and one Zn2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Na1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb(OF2)2 by Materials Project

NaSb(OF2)2 is Upper Bainite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded to two O and four F atoms to form NaO2F4 octahedra that share corners with six equivalent SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are one shorter (2.59 Å) and one longer (2.66 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.31–2.37 Å. Sb is bonded to two O and four F atoms to form SbO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.93–1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Sb atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Sb atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one Na and one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Na and one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one Sb atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to one Na and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Mn2P2(CO7)2 by Materials Project

Na5Mn2P2(CO7)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first 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 2.40–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.94 Å. In the 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 2.33–2.93 Å. In the fourth 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 2.30–2.99 Å. In the fifth 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 2.30–2.94 Å. In the sixth 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 2.32–2.96 Å. In the seventh 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 2.31–2.92 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 Å. In the ninth 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 2.45–2.58 Å. There are six inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.34 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.38 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.34 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.34 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.33 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Mn+2.50+, and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one C4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one C4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO5 by Materials Project

Na2SO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.34 Å) and two longer (2.46 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are one shorter (2.36 Å) and four longer (2.47 Å) Na–O bond lengths. S is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All S–O bond lengths are 1.67 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd 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 NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.46 Å) and four longer (2.55 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 NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Na–O bond distances ranging from 2.45–2.64 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. There are two inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the second O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNdC4O11 by Materials Project

NaNdC4O11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.92 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.98 Å. There are five 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 (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.27 Å. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.27 Å. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Nd, and one C atom. In the third 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 fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Nd, and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Nd, and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one C atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one O atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na, one Nd, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH4IO7 by Materials Project

NaH4O7I crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share edges with three equivalent IO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.98 Å. In the third O site, O is bonded in a distorted water-like geometry to one Na and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one H, and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.94 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.97 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.95 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with three equivalent NaO7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Intermetallics Based on Sodium Chalcogenides Promote Stable Electrodeposition–Electrodissolution of Sodium Metal Anodes

Sodiophilic micro-composite films of sodium-chalcogenide intermetallics (Na 2 Te and Na 2 S) and Cu particles are fabricated onto commercial copper foam current collectors (Na 2 Te@CF and Na 2 S@CF). For the first time a controllable capacity thermal infusion process is demonstrated. Enhanced wetting by the metal electrodeposition leads to state-of-the-art electrochemical performance. For example, Na 2 Te@CF-based half-cells demonstrate stable cycling at 6 mA cm -2 and 6 mAh cm -2 , corresponding to 54 µm of Na electrodeposited/electrodissolved by geometric area. Sodium metal batteries with Na 3 V 2 (PO 4 ) 3 cathodes are stable at 30C (7 mA cm -2 ) and for 10 000 cycles at 5C and 10C. Cross-sectional cryogenic focused ion beam (cryo-FIB) microscopy details deposited and remnant dissolved microstructures. Sodium metal electrodeposition onto Na 2 Te@CF is dense, smooth, and free of dendrites or pores. On unmodified copper foam, sodium grows in a filament-like manner, not requiring cycling to achieve this geometry. Substrate–metal interaction critically affects the metal–electrolyte interface, namely the thickness and morphology of the solid electrolyte interphase. Density functional theory and mesoscale simulations provide insight into support-adatom energetics, nucleation response, and early-stage morphological evolution. On Na 2 Te sodium atomic dispersion is thermodynamically more stable than isolated clusters, leading to conformal adatom coverage of the surface.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Making Plasticized Polymer Electrolytes Stable Against Sodium Metal for High‐Energy Solid‐State Sodium Batteries

Abstract Solid polymer electrolytes based on plastic crystals are promising for solid‐state sodium metal (Na 0 ) batteries, yet their practicality has been hindered by the notorious Na 0 ‐electrolyte interface instability issue, the underlying cause of which remains poorly understood. Here, by leveraging a model plasticized polymer electrolyte based on conventional succinonitrile plastic crystals, we uncover its failure origin in Na 0 batteries is associated with the formation of a thick and non‐uniform solid electrolyte interphase (SEI) and whiskery Na 0 nucleation/growth. Furthermore, we design a new additive‐embedded plasticized polymer electrolyte to manipulate the Na 0 deposition and SEI formulation. For the first time, we demonstrate that introducing fluoroethylene carbonate (FEC) additive into the succinonitrile‐plasticized polymer electrolyte can effectively protect Na 0 against interfacial corrosion by facilitating the growth of dome‐like Na 0 with thin, amorphous, and fluorine‐rich SEIs, thus enabling significantly improved performances of Na//Na symmetric cells (1,800 h at 0.5 mA cm −2 ) and Na//Na 3 V 2 (PO 4 ) 3 full cells (93.0 % capacity retention after 1,200 cycles at 1 C rate in coin cells and 93.1 % capacity retention after 250 cycles at C/3 in pouch cells at room temperature). Our work provides valuable insights into the interfacial failure of plasticized polymer electrolytes and offers a promising solution to resolving the interfacial instability issue.

Zou, Peichao↗
DOE OSTI2024

Making Plasticized Polymer Electrolytes Stable Against Sodium Metal for High‐Energy Solid‐State Sodium Batteries

Solid polymer electrolytes based on plastic crystals are promising for solid-state sodium metal (Na 0 ) batteries, yet their practicality has been hindered by the notorious Na 0 -electrolyte interface instability issue, the underlying cause of which remains poorly understood. Here, in this study, by leveraging a model plasticized polymer electrolyte based on conventional succinonitrile plastic crystals, we uncover its failure origin in Na 0 batteries is associated with the formation of a thick and non-uniform solid electrolyte interphase (SEI) and whiskery Na 0 nucleation/growth. Furthermore, we design a new additive-embedded plasticized polymer electrolyte to manipulate the Na 0 deposition and SEI formulation. For the first time, we demonstrate that introducing fluoroethylene carbonate (FEC) additive into the succinonitrile-plasticized polymer electrolyte can effectively protect Na 0 against interfacial corrosion by facilitating the growth of dome-like Na 0 with thin, amorphous, and fluorine-rich SEIs, thus enabling significantly improved performances of Na//Na symmetric cells (1,800 h at 0.5 mA cm −2 ) and Na//Na 3 V 2 (PO 4 ) 3 full cells (93.0 % capacity retention after 1,200 cycles at 1 C rate in coin cells and 93.1 % capacity retention after 250 cycles at C/3 in pouch cells at room temperature). Our work provides valuable insights into the interfacial failure of plasticized polymer electrolytes and offers a promising solution to resolving the interfacial instability issue.

25 ENERGY STORAGE↗
DOE OSTI2020

Sodium tungstate-promoted CaMnO 3 as an effective, phase-transition redox catalyst for redox oxidative cracking of cyclohexane

Oxidative cracking, which combines catalytic oxidation and cracking reactions, represents a promising approach to reduce the energy and carbon intensities for light olefin production from naphtha. The need to co-feed gaseous oxygen with hydrocarbons, however, leads to significant CO x formation and safety concerns. The cost and energy consumption associated with air separation also affects its economic attractiveness. In this study, we investigated a redox oxidative cracking (ROC) scheme and evaluated perovskites (La 0.8 Sr 0.2 FeO 3 and CaMnO 3 ) and Na 2 WO 4 -promoted perovskite (La 0.8 Sr 0.2 FeO 3 @Na 2 WO 4 and CaMnO 3 @Na 2 WO 4 ) as the redox catalysts for ROC. CaMnO 3 @Na 2 WO 4 redox catalyst shows high activity, selectivity, and stability for light olefin production from cyclohexane. Operated under a redox oxidative cracking (ROC) scheme, CaMnO 3 @Na 2 WO 4 enhances the catalytic cracking of cyclohexane, while showing high selectivity towards hydrogen combustion with its built-in, active lattice oxygen. Over three-fold increase in olefin yield compared to thermal cracking and 35% yield increase compared to conventional O 2 -cofeed oxidative cracking were achieved. Low energy ion scattering (LEIS), X-ray photoelectric spectroscopy (XPS), and differential scanning calorimetry (DSC) indicated a core-shell structure, where a molten Na 2 WO 4 layer covers the CaMnO 3 core. Na 2 WO 4 modifies the oxygen donation behavior of CaMnO 3 and provides a catalytically active surface for cyclohexane activation. In-situ XRD revealed that CaMnO 3 @Na 2 WO 4 exhibited excellent structural stability and regenerability. The transformation of Mn 4+ ↔ Mn 3+ ↔ Mn 2+ in CaMnO 3 , facilitated by reversible phase transition to (Ca/Mn)O solid solution, is responsible for the lattice oxygen donation and uptake during redox cycles. Electrochemical impedance spectroscopy (EIS) measurements further confirmed that the oxygen species were transported through the molten Na 2 WO 4 layer to participate in ROC. These findings offer mechanistic insights to design effective redox catalysts for hydrocarbon valorization using the chemical looping strategy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Layer spacing gradient (NaLi) 1–x CoO 2 for electrochemical Li extraction

Designing materials with high Li to Na selectivity is the key for direct extraction of Li from unconventional sources, such as seawater, without complex separations. However, material discovery is hindered by an insufficient understanding on how a material's composition and structure relate to Li selectivity during electrochemical co-intercalation. Here, we synthesized a core-shell structured (NaLi) 1-x CoO 2 with a core Li phase (Li 0.94 CoO 2 ), a shell Na phase (Na 0.51 CoO 2 ), and a transition intermediate phase via Na ion-exchange of parent Li 1-x CoO 2 . We reveal that the chemical compositions and spatial relation of these phases play critical roles in governing high Li to Na selectivity. The core Li phase restricts large layer spacing expansion and inhibits Na intercalation. The shell Na phase serves to maintain the electrode stability against further Na ion exchange. With the layer spacing gradient design, we achieved a high Li selectivity of 1.5 x 10 5 with a recovery of similar to 7.6:1 Li to Na from 1:20,000 initial ratio.

36 MATERIALS SCIENCE↗