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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbNbO3 by Materials Project

RbNbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.17 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.40 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.53 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbO3 by Materials Project

RbNbO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (2.91 Å) Rb–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 1.95–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and three Nb5+ atoms to form distorted edge-sharing ORbNb3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3NbO8 by Materials Project

Rb3NbO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight O atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent NbO8 hexagonal bipyramids, corners with four equivalent ORb3NbO trigonal bipyramids, and edges with two equivalent NbO8 hexagonal bipyramids. There are four shorter (2.97 Å) and four longer (3.01 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.42 Å. Nb is bonded to eight O atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with four equivalent ORb3NbO trigonal bipyramids, and edges with two equivalent RbO8 hexagonal bipyramids. There are four shorter (2.04 Å) and four longer (2.09 Å) Nb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three Rb, one Nb, and one O atom to form distorted ORb3NbO trigonal bipyramids that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one NbO8 hexagonal bipyramid, corners with ten equivalent ORb3NbO trigonal bipyramids, and an edgeedge with one ORb3NbO trigonal bipyramid. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Rb, one Nb, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbO3 by Materials Project

RbNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Rb–O bond lengths are 2.90 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.05 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗