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DOE OSTI2020

Materials Data on La3NbO7 by Materials Project

La3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 28°. All Nb–O bond lengths are 2.02 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 to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb5O14 by Materials Project

LaNb5O14 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent NbO7 pentagonal bipyramids, edges with four equivalent NbO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent NbO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Nb–O bond distances ranging from 1.82–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with two NbO7 pentagonal bipyramids, edges with two equivalent LaO12 cuboctahedra, and edges with two NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.13 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent LaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, an edgeedge with one NbO6 octahedra, edges with two NbO7 pentagonal bipyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.93–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded to two equivalent La3+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb7O19 by Materials Project

LaNb7O19 crystallizes in the trigonal P321 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 2.47–2.69 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.09 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.51 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb7O12 by Materials Project

LaNb7O12 crystallizes in the monoclinic P2_1/c 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 2.40–2.93 Å. There are seven inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.23 Å. In the second Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with seven NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the third Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. In the fourth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.05–2.28 Å. In the fifth Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the sixth Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra and corners with seven NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the seventh Nb3+ site, Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one La3+ and three Nb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb3+ atoms. In the ninth O2- site, O2- is bonded in a see-saw-like geometry to four Nb3+ atoms. In the tenth O2- site, O2- is bonded in a square co-planar geometry to four Nb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and three Nb3+ atoms. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to three Nb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNbO4 by Materials Project

LaNbO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.52 Å) and four longer (2.53 Å) La–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.90 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNbO4 by Materials Project

LaNbO4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.54 Å) La–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3NbO7 by Materials Project

La3NbO7 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 seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. 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 2.46–2.48 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. 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 to three La3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa3Nb tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nb8O24 by Materials Project

La3Nb8O24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with three LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb+4.88+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.88+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb+4.88+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.88+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Nb+4.88+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb+4.88+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb+4.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNbO2 by Materials Project

LaNbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La2+ is bonded to six equivalent O2- atoms to form edge-sharing LaO6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) La–O bond lengths. Nb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Nb–O bond lengths. O2- is bonded to three equivalent La2+ and two equivalent Nb2+ atoms to form a mixture of distorted corner and edge-sharing OLa3Nb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb8O14 by Materials Project

LaNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four equivalent NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of La–O bond distances ranging from 2.61–3.02 Å. There are three inequivalent Nb+3.12+ sites. In the first Nb+3.12+ site, Nb+3.12+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one LaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one LaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Nb–O bond distances ranging from 2.08–2.19 Å. In the second Nb+3.12+ site, Nb+3.12+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra, corners with six equivalent NbO5 square pyramids, an edgeedge with one LaO12 cuboctahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–48°. There are a spread of Nb–O bond distances ranging from 2.09–2.21 Å. In the third Nb+3.12+ site, Nb+3.12+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Nb+3.12+ atoms to form distorted corner-sharing OLaNb3 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and three Nb+3.12+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent La3+ and two equivalent Nb+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb+3.12+ atoms. In the sixth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.12+ atoms.

36 MATERIALS SCIENCE↗
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↗