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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaBi5O9 by Materials Project

LaBi5O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.79 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.96 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.51 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.97 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.85 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with six OLaBi3 tetrahedra and edges with three OLa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with eleven OLaBi3 tetrahedra, edges with five OLaBi3 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 trigonal pyramids that share corners with seven OLaBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, and edges with three OLaBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with ten OLaBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, and edges with four OLaBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the sixth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with six OLaBi3 tetrahedra, corners with four equivalent OBi4 trigonal pyramids, and edges with three OLaBi3 tetrahedra. In the seventh O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form OLaBi3 tetrahedra that share corners with ten OLaBi3 tetrahedra, edges with four OLaBi3 tetrahedra, and edges with two equivalent OBi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to two equivalent La3+ and two Bi3+ atoms to form OLa2Bi2 tetrahedra that share corners with eleven OLa2Bi2 tetrahedra, a cornercorner with one OBi4 trigonal pyramid, and edges with five OLaBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Bi4O9 by Materials Project

Bi4La2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.83 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.67 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.00 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.09 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.90 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with seven OLa3Bi tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, and edges with three OLa3Bi tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa3Bi tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, edges with five OLa3Bi tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the third O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa3Bi tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, edges with three OLa3Bi tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with four OLa3Bi tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, and edges with three OLa3Bi tetrahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the sixth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with five OLa3Bi tetrahedra, corners with five OLaBi3 trigonal pyramids, and edges with three OLa3Bi tetrahedra. In the seventh O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with eleven OLa3Bi tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, edges with three OLa3Bi tetrahedra, and edges with two equivalent OLaBi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa3Bi tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, edges with four OLa3Bi tetrahedra, and edges with two equivalent OLaBi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(BiO2)2 by Materials Project

La(BiO2)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three La(BiO2)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.51 Å) and two longer (2.67 Å) La–O bond lengths. Bi+2.50+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are one shorter (2.15 Å) and three longer (2.36 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Bi+2.50+ atom to form OLa3Bi tetrahedra that share corners with nine equivalent OLa3Bi tetrahedra, corners with three equivalent OLaBi3 trigonal pyramids, edges with three equivalent OLa3Bi tetrahedra, and edges with three equivalent OLaBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one La3+ and three equivalent Bi+2.50+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with three equivalent OLa3Bi tetrahedra, corners with seven equivalent OLaBi3 trigonal pyramids, and edges with three equivalent OLa3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBiO3 by Materials Project

LaBiO3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.38 Å) and three longer (2.52 Å) La–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing BiO6 octahedra. There are three shorter (2.27 Å) and three longer (2.60 Å) Bi–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBiO3 by Materials Project

LaBiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.39 Å) and three longer (2.52 Å) La–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.31 Å) and three longer (2.53 Å) Bi–O bond lengths. O2- is bonded to two equivalent La3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Bi2O7 by Materials Project

La2Bi2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.44 Å) and six longer (2.66 Å) La–O bond lengths. Bi4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Bi–O bond lengths are 2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Bi2O7 by Materials Project

La2Bi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first 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 2.31–2.64 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 2.40–2.69 Å. In the third 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 2.34–2.77 Å. In the fourth 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 2.47–2.81 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Bi–O bond distances ranging from 2.11–2.27 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Bi–O bond distances ranging from 2.25–2.40 Å. In the third Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Bi–O bond distances ranging from 2.10–2.34 Å. In the fourth Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Bi–O bond distances ranging from 2.21–2.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Bi4+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Bi4+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded to three La3+ and one Bi4+ atom to form a mixture of distorted corner and edge-sharing OLa3Bi tetrahedra. In the sixth O2- site, O2- is bonded to two La3+ and two equivalent Bi4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Bi2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded to two La3+ and two Bi4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Bi2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Bi4+ atoms. In the eleventh O2- site, O2- is bonded to two La3+ and two Bi4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded to three La3+ and one Bi4+ atom to form distorted OLa3Bi tetrahedra that share corners with eight OLa3Bi tetrahedra, a cornercorner with one OLa2Bi2 trigonal pyramid, and an edgeedge with one OLa3Bi tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Bi4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2BiO2 by Materials Project

La2BiO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All La–Bi bond lengths are 3.74 Å. All La–O bond lengths are 2.37 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent La atoms. O is bonded to four equivalent La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗