cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290616
title: Materials Data on Dy2TiO5 by Materials Project

description: Dy2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted DyO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent DyO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Dy–O bond distances ranging from 2.19–2.40 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent DyO6 pentagonal pyramids, and edges with six equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Dy3+ and one Ti4+ atom to form distorted ODy3Ti trigonal pyramids that share a cornercorner with one ODy2Ti2 tetrahedra, corners with three equivalent ODy3Ti trigonal pyramids, edges with two equivalent ODy2Ti2 tetrahedra, and edges with two equivalent ODy3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with two equivalent ODy2Ti2 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with four equivalent ODy3Ti trigonal pyramids.
DOI: 10.17188/1290617
title: Materials Data on Tm2Nb2O7 by Materials Project

description: Tm2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.39 Å) Tm–O bond lengths. Nb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Nb–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Nb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Nb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.
DOI: 10.17188/1290618
title: Materials Data on Li3Nb3TeO12 by Materials Project

description: Li3Nb3TeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. There are three inequivalent Nb5+ sites. In the first 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 TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.87–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb5+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.
DOI: 10.17188/1290619
title: Materials Data on CuH4(IO4)2 by Materials Project

description: CuH4(O4I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1290620
title: Materials Data on TbTmO3 by Materials Project

description: TmTbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Tm–O bond distances ranging from 2.20–2.28 Å. Tb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Tb3+ atoms to form distorted corner-sharing OTb2Tm2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Tb3+ atoms.
DOI: 10.17188/1290621
title: Materials Data on Li3BePCO7 by Materials Project

description: Li3BeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BeO5 trigonal bipyramids and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.66 Å. Be2+ is bonded to five O2- atoms to form distorted BeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.94 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO5 trigonal bipyramids and an edgeedge with one LiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted corner-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Be2+, and one C4+ atom to form distorted corner-sharing OLi2BeC tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Be2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Be2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Be2+, and one P5+ atom.
DOI: 10.17188/1290622
title: Materials Data on Na2TlPCO7 by Materials Project

description: Na2TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.68 Å. Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.36 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent ONa2TlP tetrahedra and edges with two equivalent ONa2TlC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent ONa2TlP tetrahedra and edges with two equivalent ONa2TlC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one P5+ atom to form distorted corner-sharing ONa2TlP tetrahedra.
DOI: 10.17188/1290623
title: Materials Data on UNb6O16 by Materials Project

description: UNb6O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent NbO6 pentagonal pyramids, and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, an edgeedge with one NbO6 octahedra, and edges with two equivalent NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, corners with four NbO6 pentagonal pyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Nb–O bond distances ranging from 1.92–2.28 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent U4+ and one Nb+4.67+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.67+ atoms.
DOI: 10.17188/1290624
title: Materials Data on Sr3Li2Nb4O13 by Materials Project

description: Li2Sr3Nb4O13 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.69 Å) Li–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.86 Å) and four longer (2.87 Å) Sr–O bond lengths. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb+4.50+ atom to form a mixture of distorted corner and edge-sharing OLi4Nb trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and two equivalent Nb+4.50+ atoms to form a mixture of distorted corner and edge-sharing OSr2LiNb2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.50+ atoms. All O–Sr bond lengths are 2.87 Å. Both O–Nb bond lengths are 2.06 Å.
DOI: 10.17188/1290625
title: Materials Data on LiSbS2 by Materials Project

description: LiSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.76 Å) Li–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.76 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Sb3+ atoms to form SLi4Sb2 octahedra that share corners with six equivalent SLi4Sb2 octahedra and edges with twelve SLi2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290626
title: Materials Data on Li2Nb4ZnO12 by Materials Project

description: Li2Nb4ZnO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted 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 1.87–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted 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 1.88–2.20 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two Nb5+, and one Zn2+ atom.
DOI: 10.17188/1290627
title: Materials Data on Sr2CaI6 by Materials Project

description: Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (3.30 Å) and four longer (3.32 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (3.28 Å) and four longer (3.31 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom.
DOI: 10.17188/1290628
title: Materials Data on Ti2Nb2(CuO4)3 by Materials Project

description: Ti2Nb2(CuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. 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 Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Cu2+ atom.