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Materials Data on NaLa(SO4)2 by Materials Project

NaLa(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.02 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one La3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one La3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent La3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on NaLa(CO3)2 by Materials Project

NaLa(CO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.68 Å. There are two inequivalent C4+ sites. In the first 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 second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent La3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one La3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent La3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on NaLa(SeO3)2 by Materials Project

NaLa(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two equivalent La3+, and one Se4+ atom to form distorted corner-sharing ONaLa2Se tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent La3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent La3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on NaLa(PO3)4 by Materials Project

NaLa(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on NaLa(WO4)2 by Materials Project

NaLa(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.61 Å) Na–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.55 Å) La–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one W6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on NaLa(RuO3)2 by Materials Project

NaLa(RuO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Na–O bond lengths are 2.79 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All La–O bond lengths are 2.79 Å. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.97 Å. O2- is bonded to two equivalent Na1+, two equivalent La3+, and two equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa2La2Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗

Materials Data on NaLa(MoO4)2 by Materials Project

NaLa(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.60 Å) and four longer (2.61 Å) Na–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.54 Å) La–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.80 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on NaLa by Materials Project

LaNa is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to six equivalent Na and six equivalent La atoms to form NaNa6La6 cuboctahedra that share corners with eighteen equivalent NaNa6La6 cuboctahedra, edges with six equivalent NaNa6La6 cuboctahedra, edges with twelve equivalent LaNa6La6 cuboctahedra, faces with eight equivalent NaNa6La6 cuboctahedra, and faces with twelve equivalent LaNa6La6 cuboctahedra. All Na–Na bond lengths are 3.61 Å. All Na–La bond lengths are 3.85 Å. La is bonded to six equivalent Na and six equivalent La atoms to form LaNa6La6 cuboctahedra that share corners with eighteen equivalent LaNa6La6 cuboctahedra, edges with six equivalent LaNa6La6 cuboctahedra, edges with twelve equivalent NaNa6La6 cuboctahedra, faces with eight equivalent LaNa6La6 cuboctahedra, and faces with twelve equivalent NaNa6La6 cuboctahedra. All La–La bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗

Highly durable platinum group metal-free catalyst fiber cathode MEAs for proton exchange membrane fuel cells

For this work, Fe-based platinum group metal (PGM)-free catalysts were incorporated into electrospun fiber mat or powder cathode membrane-electrode-assemblies (MEAs) with a Nafion 211 membrane and a Pt/C powder anode. Fabrication and characterization tests were performed on MEAs with: (1) a conventional powder cathode with a neat Nafion binder, (2) a fiber mat cathode with a Nafion/polyethylene oxide (PEO) binder, where PEO was extracted before MEA testing, (3) a powder cathode with a blended binder of Nafion and polyvinylidene fluoride (PVDF), and (4) a series of fiber mat cathodes with different Nafion/PVDF binder weight ratios. Cathode degradation occurred, with a loss in power output, in MEAs with a neat Nafion powder cathode or with a Nafion fiber cathode. In contrast, little or no power loss was observed for powder or fiber cathodes when the binder was a blend of Nafion and PVDF. The presence of hydrophobic PVDF drove water and electrogenerated peroxide out of the cathode, away from catalyst particles, which improved cathode durability, but PVDF also decreased the binder conductivity and slowed oxygen reduction kinetics, resulting in lower power densities. A 75:25 w:w Nafion:PVDF fiber cathode MEA was the best compromise for maximizing power and minimizing catalyst degradation. For such a cathode, with a PGM-free cathode catalyst loading of 3.0 mg cm –2 , a power density of 88 mW cm –2 at 0.5 V, 80 °C, and 200 kPa abs pressure was maintained for 80 h of continuous operation.

25 ENERGY STORAGE↗