cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1304109
title: Materials Data on Ti3NbCo2(PO4)6 by Materials Project

description: Ti3NbCo2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Ti–O bond length. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (2.00 Å) and three longer (2.08 Å) Nb–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one NbO6 octahedra. There are three shorter (2.17 Å) and three longer (2.35 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.28 Å) Co–O bond lengths. 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 NbO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1304115
title: Materials Data on Ni3(P2O7)2 by Materials Project

description: Ni3(P2O7)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and faces with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.11 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.13 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 corners with three equivalent NiO6 octahedra, a cornercorner with one NiO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with two equivalent NiO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ni+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom.
DOI: 10.17188/1304118
title: Materials Data on CaGeO3 by Materials Project

description: CaGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.82 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OCa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1304119
title: Materials Data on BaSiO3 by Materials Project

description: BaSiO3 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.91 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom.
DOI: 10.17188/1304120
title: Materials Data on K2O by Materials Project

description: K2O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.18 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to four equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.24 Å. O2- is bonded in a 8-coordinate geometry to eight K1+ atoms.
DOI: 10.17188/1304121
title: Materials Data on Ti3NbO8 by Materials Project

description: Ti3NbO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.99 Å) and three longer (2.09 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Nb4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1304122
title: Materials Data on HfSnO3 by Materials Project

description: HfSnO3 is Hydrophilite-derived structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three HfSnO3 sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded to six equivalent O2- atoms to form edge-sharing HfO6 octahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Hf–O bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.20 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Sn2+ atom.
DOI: 10.17188/1304123
title: Materials Data on BaSiO3 by Materials Project

description: BaSiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight O2- atoms to form BaO8 hexagonal bipyramids that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, edges with six equivalent BaO8 hexagonal bipyramids, and edges with four SiO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.73–2.88 Å. In the second Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with two BaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, edges with six BaO8 hexagonal bipyramids, and edges with four SiO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.69–2.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, and edges with four BaO8 hexagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with four BaO8 hexagonal bipyramids. There is two shorter (1.61 Å) and two longer (1.69 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1304124
title: Materials Data on CaGeO3 by Materials Project

description: CaGeO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six GeO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ge–O bond distances ranging from 1.73–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted edge-sharing OCa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Ge4+ atoms.
DOI: 10.17188/1304125
title: Materials Data on LiLaNdSbO6 by Materials Project

description: LiNdLaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.91 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nd3+, one La3+, and one Sb5+ atom to form distorted corner-sharing OLiLaNdSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Nd3+, two equivalent La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Nd3+, two equivalent La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Nd3+, one La3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Nd3+, one La3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Nd3+, one La3+, and one Sb5+ atom to form distorted corner-sharing OLiLaNdSb tetrahedra.
DOI: 10.17188/1304126
title: Materials Data on Li3V2F9 (SG:5) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1304127
title: Materials Data on CsAsO3 by Materials Project

description: CsAsO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.51 Å. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent As5+ atoms.
DOI: 10.17188/1304128
title: Materials Data on HfO2 by Materials Project

description: HfO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Hf4+ atoms.
DOI: 10.17188/1304130
title: Materials Data on K2O by Materials Project

description: K2O crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing KO4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.98 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing KO4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.80 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.50 Å. O2- is bonded to seven K1+ atoms to form a mixture of distorted edge and corner-sharing OK7 hexagonal pyramids.
DOI: 10.17188/1304131
title: Materials Data on LiNbO3 by Materials Project

description: LiNbO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.66 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Nb5+ atoms to form distorted corner-sharing OLi2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Nb5+ atoms.