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NbO crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one NbO ribbon oriented in the (0, 0, 1) direction. Nb2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Nb–O bond lengths are 1.94 Å. O2- is bonded in a linear geometry to two equivalent Nb2+ atoms.
NbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted corner-sharing NbO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.74–2.23 Å. In the second Nb4+ site, Nb4+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NbO4 trigonal pyramids and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.85–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.
NbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. There are a spread of Nb–O bond distances ranging from 1.96–2.27 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of Nb–O bond distances ranging from 1.89–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb4+ atoms. In the fourth O2- site, O2- is bonded to four Nb4+ atoms to form a mixture of distorted corner and edge-sharing ONb4 trigonal pyramids.
NbO2 is trigonal omega-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.04 Å) and two longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a T-shaped geometry to three equivalent Nb4+ atoms.
Nb2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of Nb–O bond distances ranging from 1.86–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. In the fourth 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 1.82–2.41 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.38 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.31 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.52 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three 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 in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a water-like geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
Nb2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Nb–O bond distances ranging from 1.86–1.89 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent NbO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms.
NbO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Nb4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing NbO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nb4+ atoms to form a mixture of distorted corner and edge-sharing ONb4 tetrahedra.
NbO2 is zeta iron carbide-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Nb–O bond distances ranging from 1.95–2.22 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Nb–O bond distances ranging from 1.95–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms.
Nb2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight 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 1.80–2.43 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 1.82–2.39 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Nb–O bond distances ranging from 1.82–2.41 Å. In the fourth 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 1.77–2.56 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–34°. There are a spread of Nb–O bond distances ranging from 1.83–2.36 Å. In the seventh 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 1.78–2.40 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.
NbO3 is alpha Rhenium trioxide structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms.
NbO3 is alpha Rhenium trioxide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.99 Å) and five longer (2.00 Å) Nb–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Nb atoms. Both O–Nb bond lengths are 1.99 Å. In the sixth O site, O is bonded in a linear geometry to two equivalent Nb atoms. Both O–Nb bond lengths are 2.00 Å. In the seventh O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms.
Nb4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form distorted NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and an edgeedge with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.86–2.14 Å. In the third Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three equivalent NbO6 octahedra and corners with four NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. In the fourth Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms.
Nb2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Nb–O bond distances ranging from 2.09–2.25 Å. In the second Nb3+ site, Nb3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Nb–O bond distances ranging from 2.06–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb3+ atoms. In the second O2- site, O2- is bonded to five Nb3+ atoms to form distorted edge-sharing ONb5 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb3+ atoms.
NbO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to twelve equivalent O atoms to form a mixture of corner and face-sharing NbO12 cuboctahedra. There are six shorter (2.24 Å) and six longer (2.37 Å) Nb–O bond lengths. O is bonded in a see-saw-like geometry to four equivalent Nb atoms.