cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289500
title: Materials Data on NaCuP2O7 by Materials Project

description: NaCuP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.17–2.40 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu3+, and one P5+ atom.
DOI: 10.17188/1289501
title: Materials Data on Na4Ti3O8 by Materials Project

description: Na4Ti3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.29 Å) and four longer (2.34 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with four equivalent NaO6 octahedra and edges with six TiO6 octahedra. There are two shorter (2.20 Å) and four longer (2.22 Å) Na–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent TiO6 octahedra and edges with six NaO6 octahedra. There are four shorter (1.96 Å) and two longer (2.06 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three Ti4+ atoms to form ONa2Ti3 square pyramids that share corners with nine ONa3Ti2 square pyramids, edges with four equivalent ONa4Ti2 octahedra, and edges with four equivalent ONa3Ti2 square pyramids. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ti4+ atoms to form distorted ONa4Ti2 octahedra that share corners with six equivalent ONa4Ti2 octahedra and edges with twelve ONa3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Na1+ and two Ti4+ atoms to form distorted ONa3Ti2 square pyramids that share corners with nine ONa3Ti2 square pyramids, edges with four equivalent ONa4Ti2 octahedra, and edges with four ONa3Ti2 square pyramids.
DOI: 10.17188/1289502
title: Materials Data on MgCl2O by Materials Project

description: MgOCl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgOCl2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to two equivalent O and two equivalent Cl atoms to form corner-sharing MgCl2O2 tetrahedra. Both Mg–O bond lengths are 2.00 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Mg–Cl bond lengths. O is bonded in a 3-coordinate geometry to two equivalent Mg and one Cl atom. The O–Cl bond length is 1.71 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mg atoms.
DOI: 10.17188/1289503
title: Materials Data on Dy2Ge2O7 by Materials Project

description: Dy2Ge2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with six equivalent DyO8 hexagonal bipyramids and edges with six equivalent GeO6 octahedra. There are two shorter (2.17 Å) and six longer (2.47 Å) Dy–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and edges with six equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ge–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ atoms to form corner-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1289504
title: Materials Data on TeO3 by Materials Project

description: TeO3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Te6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.95 Å) and two longer (2.00 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms.
DOI: 10.17188/1289505
title: Materials Data on Zr3N2O3 by Materials Project

description: Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are one shorter (2.07 Å) and one longer (2.27 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.07 Å) and two longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.07–2.53 Å. In the third Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are one shorter (2.12 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, and edges with two equivalent OZr4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 trigonal pyramids, and edges with two equivalent NZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.
DOI: 10.17188/1289506
title: Materials Data on LiFeS2 by Materials Project

description: LiFeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.09 Å. Fe3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.22–2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing SLi2Fe3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1289507
title: Materials Data on INO3 by Materials Project

description: IONO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two IONO2 ribbons oriented in the (0, 0, 1) direction. N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I5+ atom. The O–I bond length is 2.26 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I5+ atom. The O–I bond length is 2.22 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. I5+ is bonded in a linear geometry to two O2- atoms.
DOI: 10.17188/1289508
title: Materials Data on Na2Be2O3 by Materials Project

description: Na2Be2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.33 Å. Be2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Be2+ atoms to form distorted corner-sharing ONa4Be2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Be2+ atoms.
DOI: 10.17188/1289509
title: Materials Data on Li2TiCuO4 by Materials Project

description: Li2TiCuO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are four shorter (2.13 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.10 Å) and two longer (2.62 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ti–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are four shorter (1.99 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form distorted OLi3Ti2Cu octahedra that share corners with six equivalent OLi3Ti2Cu octahedra and edges with twelve OLi3TiCu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289510
title: Materials Data on Pb(BrO3)2 by Materials Project

description: Pb(O3Br)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.69–3.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1289511
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–3.83 Å. Sr2+ is bonded to six I1- atoms to form distorted edge-sharing SrI6 pentagonal pyramids. There are a spread of Sr–I bond distances ranging from 3.26–3.38 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1289514
title: Materials Data on TiO2 by Materials Project

description: TiO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.78–2.05 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 Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1289515
title: Materials Data on Er6Te2Ru by Materials Project

description: Er6RuTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Ru and four equivalent Te atoms. The Er–Ru bond length is 3.24 Å. All Er–Te bond lengths are 3.24 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 2.81 Å. Both Er–Te bond lengths are 3.22 Å. Ru is bonded in a 9-coordinate geometry to nine Er atoms. Te is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1289516
title: Materials Data on Lu(CuO2)2 by Materials Project

description: Lu(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.31–2.34 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLu2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLu2Cu2 tetrahedra.
DOI: 10.17188/1289517
title: Materials Data on BaTaO3 by Materials Project

description: BaTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Ba–O bond lengths are 2.92 Å. Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.
DOI: 10.17188/1289518
title: Materials Data on Ba4IrO6 by Materials Project

description: Ba4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.64 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.10 Å. O2- is bonded to five Ba2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1289519
title: Materials Data on Gd(AlGe)2 by Materials Project

description: GdAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd is bonded to six equivalent Ge atoms to form distorted GdGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent GdGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Gd–Ge bond lengths are 3.02 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent GdGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent GdGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.55 Å) and one longer (2.56 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Gd and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeGd3Al4 pentagonal bipyramids.
DOI: 10.17188/1289520
title: Materials Data on Bi2BO5 by Materials Project

description: BBi2O5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. Bi+3.50+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.50+ atoms.
DOI: 10.17188/1289521
title: Materials Data on Lu(BiO2)3 by Materials Project

description: Lu(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Lu–O bond lengths are 2.23 Å. In the second Lu3+ site, Lu3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Lu–O bond lengths are 2.22 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLuBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLuBi3 trigonal pyramids.
DOI: 10.17188/1289522
title: Materials Data on PrTiO3 by Materials Project

description: PrTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Pr–O bond lengths are 2.79 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1289523
title: Materials Data on NbO2 by Materials Project

description: 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.