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DOE OSTI2020

Materials Data on LaNb2O7 by Materials Project

LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one LaNb2O7 sheet oriented in the (0, 0, 1) direction. La is bonded to twelve O atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.65 Å) and four longer (2.80 Å) La–O bond lengths. Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.27 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent La and two equivalent Nb atoms to form distorted OLa2Nb2 trigonal pyramids that share corners with four equivalent OLa4Nb2 octahedra, corners with ten equivalent OLa2Nb2 trigonal pyramids, edges with five equivalent OLa2Nb2 trigonal pyramids, and faces with two equivalent OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded to four equivalent La and two equivalent Nb atoms to form OLa4Nb2 octahedra that share corners with four equivalent OLa4Nb2 octahedra, corners with sixteen equivalent OLa2Nb2 trigonal pyramids, edges with four equivalent OLa4Nb2 octahedra, and faces with eight equivalent OLa2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb2HO7 by Materials Project

HLaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one hydrogen molecule and one LaNb2O7 sheet oriented in the (0, 0, 1) direction. In the LaNb2O7 sheet, La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.77 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb2CuClO7 by Materials Project

(CuCl)LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.77 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.29 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.83 Å. All Cu–Cl bond lengths are 2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb2CuClO7 by Materials Project

(CuCl)LaNb2O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.67–2.80 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.25 Å. Cu2+ is bonded in a distorted see-saw-like geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.86 Å. Both Cu–Cl bond lengths are 2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LaNb2ClO7 by Materials Project

(Rb2Cl)LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent Cl1- atoms. All Rb–O bond lengths are 3.13 Å. All Rb–Cl bond lengths are 3.44 Å. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.72 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a distorted body-centered cubic geometry to eight equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗