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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd(BiO2)4 by Materials Project

Gd(BiO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Gd–O bond distances ranging from 2.34–2.47 Å. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one BiO7 pentagonal bipyramid, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.34 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.35–2.61 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two Bi+3.25+ atoms to form OGd2Bi2 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with five OGdBi3 tetrahedra. In the second O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form a mixture of distorted edge and corner-sharing OGdBi3 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.25+ atoms to form distorted OBi4 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form distorted OGdBi3 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with five OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form OGdBi3 tetrahedra that share corners with eleven OGd2Bi2 tetrahedra and edges with five OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.25+ atoms to form OBi4 tetrahedra that share corners with eleven OGd2Bi2 tetrahedra and edges with five OGdBi3 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.25+ atoms to form OBi4 tetrahedra that share corners with fourteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Gd3+ and two Bi+3.25+ atoms to form distorted OGd2Bi2 tetrahedra that share corners with fourteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3BiO3 by Materials Project

Gd3BiO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to four equivalent Bi and four O atoms. There are two shorter (3.46 Å) and two longer (3.51 Å) Gd–Bi bond lengths. There are a spread of Gd–O bond distances ranging from 2.28–2.69 Å. In the second Gd site, Gd is bonded in a distorted see-saw-like geometry to two equivalent Bi and four O atoms. Both Gd–Bi bond lengths are 3.35 Å. There are a spread of Gd–O bond distances ranging from 2.25–2.35 Å. In the third Gd site, Gd is bonded in a distorted see-saw-like geometry to two equivalent Bi and four O atoms. Both Gd–Bi bond lengths are 3.30 Å. There are a spread of Gd–O bond distances ranging from 2.26–2.49 Å. Bi is bonded in a body-centered cubic geometry to eight Gd atoms. There are three inequivalent O sites. In the first O site, O is bonded to four Gd atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O site, O is bonded to four Gd atoms to form a mixture of edge and corner-sharing OGd4 trigonal pyramids. In the third O site, O is bonded to four Gd atoms to form a mixture of distorted edge and corner-sharing OGd4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3(BiO4)2 by Materials Project

Gd3(BiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.18–2.51 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with two equivalent BiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Gd–O bond distances ranging from 2.38–2.44 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with two equivalent BiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Gd–O bond distances ranging from 2.34–2.44 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.61 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent GdO7 hexagonal pyramids, edges with two equivalent BiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form distorted OGd3Bi trigonal pyramids that share corners with twelve OGd2Bi2 tetrahedra, corners with two equivalent OGd3Bi trigonal pyramids, edges with three OGd3Bi tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the second O2- site, O2- is bonded to two Gd3+ and two equivalent Bi+3.50+ atoms to form OGd2Bi2 tetrahedra that share corners with seven OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with three OGd2Bi2 tetrahedra, and edges with two equivalent OGd3Bi trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form distorted OGd3Bi tetrahedra that share corners with seven OGd3Bi tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with three OGdBi3 tetrahedra, and edges with two equivalent OGd3Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form distorted OGd3Bi trigonal pyramids that share corners with twelve OGd2Bi2 tetrahedra, corners with two equivalent OGd3Bi trigonal pyramids, edges with three OGd3Bi tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the fifth O2- site, O2- is bonded to one Gd3+ and three Bi+3.50+ atoms to form OGdBi3 tetrahedra that share corners with nine OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, and edges with four OGd3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form OGd3Bi tetrahedra that share corners with nine OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with four OGdBi3 tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the seventh O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form OGd3Bi tetrahedra that share corners with nine OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with four OGd3Bi tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the eighth O2- site, O2- is bonded to two Gd3+ and two equivalent Bi+3.50+ atoms to form distorted OGd2Bi2 tetrahedra that share corners with nine OGd3Bi tetrahedra, corners with four OGd3Bi trigonal pyramids, and edges with four OGdBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2BiO2 by Materials Project

Gd2BiO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Gd–Bi bond lengths are 3.61 Å. All Gd–O bond lengths are 2.28 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. O is bonded to four equivalent Gd atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗