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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2Zr2O7 by Materials Project

La2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.65 Å) La–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Zr2O7 by Materials Project

La2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.38 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.28 Å) and two longer (2.33 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLa2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Zr2O7 by Materials Project

La2Zr2O7 crystallizes in the orthorhombic Pmma 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 a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are four shorter (2.40 Å) and two longer (2.43 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.63 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form OLa2Zr2 tetrahedra that share corners with fourteen OLa2Zr2 tetrahedra and edges with five OLa3Zr tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OLa3Zr tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form OLa2Zr2 tetrahedra that share corners with fourteen OLa3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one La3+ and three Zr4+ atoms to form OLaZr3 tetrahedra that share corners with fourteen OLa2Zr2 tetrahedra and edges with six OLa3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.43 Å. There are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.30 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.29 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZrO3 by Materials Project

LaZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All La–O bond lengths are 2.97 Å. Zr3+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Zr3+ atoms.

36 MATERIALS SCIENCE↗