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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLaO2 by Materials Project

NaLaO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent LaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Na–O bond lengths are 2.66 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All La–O bond lengths are 2.45 Å. O2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing ONa3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaO2 by Materials Project

NaLaO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LaO6 octahedra, edges with five NaO6 octahedra, and edges with seven LaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–O bond distances ranging from 2.51–2.98 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LaO6 octahedra, edges with five NaO6 octahedra, and edges with seven LaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–O bond distances ranging from 2.50–2.98 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four NaO6 octahedra, edges with five LaO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are two shorter (2.43 Å) and four longer (2.46 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four NaO6 octahedra, edges with five LaO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are two shorter (2.44 Å) and four longer (2.47 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing ONa3La3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the second O2- site, O2- is bonded to three Na1+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing ONa3La3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaO2 by Materials Project

NaLaO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.44 Å. La3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.44 Å) and two longer (2.47 Å) La–O bond lengths. O2- is bonded to two equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing ONa2La3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5LaO4 by Materials Project

Na5LaO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with six NaO4 tetrahedra, corners with four equivalent LaO4 trigonal pyramids, and edges with five NaO4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with ten NaO4 tetrahedra, corners with two equivalent LaO4 trigonal pyramids, edges with four NaO4 tetrahedra, and an edgeedge with one LaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.28–2.52 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten NaO4 tetrahedra, corners with four equivalent LaO4 trigonal pyramids, and edges with two NaO4 tetrahedra. All Na–O bond lengths are 2.40 Å. In the fourth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with eight equivalent NaO4 tetrahedra, corners with four equivalent LaO4 trigonal pyramids, and edges with six NaO4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with eight equivalent NaO4 tetrahedra, corners with four equivalent LaO4 trigonal pyramids, and edges with two equivalent NaO4 tetrahedra. All Na–O bond lengths are 2.37 Å. In the sixth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent LaO4 trigonal pyramids and edges with six NaO4 tetrahedra. All Na–O bond lengths are 2.37 Å. La3+ is bonded to four O2- atoms to form LaO4 trigonal pyramids that share corners with sixteen NaO4 tetrahedra and edges with two equivalent NaO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.28–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one La3+ atom to form distorted ONa5La octahedra that share corners with two equivalent ONa5La octahedra, a cornercorner with one ONa6La pentagonal bipyramid, corners with three equivalent ONa4La trigonal bipyramids, edges with four equivalent ONa5La octahedra, and edges with two equivalent ONa6La pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–67°. In the second O2- site, O2- is bonded to six Na1+ and one La3+ atom to form distorted ONa6La pentagonal bipyramids that share corners with two equivalent ONa5La octahedra, a cornercorner with one ONa4La trigonal bipyramid, edges with four equivalent ONa5La octahedra, and edges with five equivalent ONa6La pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the third O2- site, O2- is bonded to four Na1+ and one La3+ atom to form distorted ONa4La trigonal bipyramids that share corners with six equivalent ONa5La octahedra, a cornercorner with one ONa6La pentagonal bipyramid, corners with two equivalent ONa4La trigonal bipyramids, and edges with three equivalent ONa4La trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5LaO4 by Materials Project

Na5LaO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent LaO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one LaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.66 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent LaO4 tetrahedra, corners with eight NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one LaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent LaO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one LaO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent LaO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one LaO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four equivalent LaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with three NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.44 Å. La3+ is bonded to four O2- atoms to form LaO4 tetrahedra that share corners with six NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with three NaO4 trigonal pyramids. There are one shorter (2.28 Å) and three longer (2.30 Å) La–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one La3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ONa5La octahedra. The corner-sharing octahedra tilt angles range from 53–58°. In the third O2- site, O2- is bonded to five Na1+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ONa5La octahedra. The corner-sharing octahedra tilt angles range from 53–60°. In the fourth O2- site, O2- is bonded to five Na1+ and one La3+ atom to form a mixture of edge and corner-sharing ONa5La octahedra. The corner-sharing octahedra tilt angles range from 54–60°.

36 MATERIALS SCIENCE↗