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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2ZnO4 by Materials Project

ZnOLa2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form edge-sharing LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.43–2.51 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.94 Å. Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Zn2+ atom. In the third O2- site, O2- is bonded to three La3+ and one Zn2+ atom to form distorted OLa3Zn tetrahedra that share corners with eight OLa4 tetrahedra and edges with two equivalent OLa3Zn tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Zn2+ atom to form a mixture of edge and corner-sharing OLa3Zn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Zn3O9 by Materials Project

La4Zn3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 2.35–3.04 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 2.30–2.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zn–O bond distances ranging from 1.95–2.10 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Zn–O bond distances ranging from 2.02–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zn2+ atoms to form corner-sharing OLa2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Zn2O5 by Materials Project

La2Zn2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.97 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (2.03 Å) and two longer (2.30 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zn–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zn2+ atoms to form corner-sharing OLa2Zn2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnO3 by Materials Project

LaZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All La–O bond lengths are 2.78 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.96 Å. O is bonded in a distorted linear geometry to four equivalent La and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗