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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3La by Materials Project

Na3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent La atoms to form distorted NaNa8La4 cuboctahedra that share corners with four equivalent LaNa12 cuboctahedra, corners with fourteen NaNa8La4 cuboctahedra, edges with six equivalent LaNa12 cuboctahedra, edges with twelve NaNa8La4 cuboctahedra, faces with four equivalent LaNa12 cuboctahedra, and faces with sixteen NaNa8La4 cuboctahedra. There are six shorter (3.62 Å) and two longer (3.92 Å) Na–Na bond lengths. There are two shorter (3.72 Å) and two longer (3.77 Å) Na–La bond lengths. In the second Na site, Na is bonded to eight equivalent Na and four equivalent La atoms to form distorted NaNa8La4 cuboctahedra that share corners with four equivalent LaNa12 cuboctahedra, corners with fourteen NaNa8La4 cuboctahedra, edges with six equivalent LaNa12 cuboctahedra, edges with twelve equivalent NaNa8La4 cuboctahedra, faces with four equivalent LaNa12 cuboctahedra, and faces with sixteen NaNa8La4 cuboctahedra. There are two shorter (3.72 Å) and two longer (3.77 Å) Na–La bond lengths. In the third Na site, Na is bonded to eight equivalent Na and four equivalent La atoms to form distorted NaNa8La4 cuboctahedra that share corners with four equivalent LaNa12 cuboctahedra, corners with fourteen NaNa8La4 cuboctahedra, edges with six equivalent LaNa12 cuboctahedra, edges with twelve equivalent NaNa8La4 cuboctahedra, faces with four equivalent LaNa12 cuboctahedra, and faces with sixteen NaNa8La4 cuboctahedra. There are two shorter (3.72 Å) and two longer (3.77 Å) Na–La bond lengths. La is bonded to twelve Na atoms to form LaNa12 cuboctahedra that share corners with six equivalent LaNa12 cuboctahedra, corners with twelve NaNa8La4 cuboctahedra, edges with eighteen NaNa8La4 cuboctahedra, faces with eight equivalent LaNa12 cuboctahedra, and faces with twelve NaNa8La4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La(PO4)2 by Materials Project

Na3La(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the 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 2.37–3.01 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 2.37–2.99 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.63 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 2.35–2.96 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 2.40–2.77 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.89 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–36°. There is one shorter (1.55 Å) and three longer (1.56 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 three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–36°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one La3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one La3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two La3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two La3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one La3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one La3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one La3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one La3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one La3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La(AsO4)2 by Materials Project

Na3La(AsO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.13 Å) and six longer (3.00 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.95 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All La–O bond lengths are 2.36 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.67 Å) and three longer (1.74 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one La3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La by Materials Project

Na3La 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 in a body-centered cubic geometry to four equivalent Na and four equivalent La atoms. All Na–Na bond lengths are 3.62 Å. All Na–La bond lengths are 3.62 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent La atoms. All Na–La bond lengths are 4.18 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La(AsO4)2 by Materials Project

Na3La(AsO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.36–2.88 Å. In the second 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 2.33–2.93 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.63 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 2.32–2.73 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 2.40–2.88 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.62 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.04 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.01 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. All As–O bond lengths are 1.72 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. All As–O bond lengths are 1.72 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one La3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one La3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one La3+, and one As5+ atom. In the fifth O2- site, O2- is bonded to two Na1+, one La3+, and one As5+ atom to form distorted corner-sharing ONa2LaAs tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one La3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one La3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two La3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two La3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded to two Na1+, one La3+, and one As5+ atom to form distorted corner-sharing ONa2LaAs tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one La3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and one As5+ atom.

36 MATERIALS SCIENCE↗