cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664835
title: Materials Data on NbNiAs by Materials Project

description: NbNiAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent As3- atoms to form distorted NbAs5 trigonal bipyramids that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent NbAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.69–2.74 Å. Ni1+ is bonded to four equivalent As3- atoms to form NiAs4 tetrahedra that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent NbAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent NbAs5 trigonal bipyramids. There are three shorter (2.38 Å) and one longer (2.40 Å) Ni–As bond lengths. As3- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1664836
title: Materials Data on La3Mg2NbO9 by Materials Project

description: Mg2La3NbO9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.00 Å) and four longer (2.03 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are two shorter (2.00 Å) and four longer (2.03 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (1.99 Å) and two longer (2.01 Å) Mg–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six MgO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–3.08 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.85 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Nb–O bond distances ranging from 1.98–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Mg2+ and four La3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, three La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and four La3+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Mg2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, two equivalent La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four La3+, and one Nb5+ atom.
DOI: 10.17188/1664837
title: Materials Data on SrCr2O10 by Materials Project

description: SrCr2O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.31 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. In the second Cr site, Cr is bonded to four O atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.77 Å) Cr–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cr atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cr atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Sr atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one Cr atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cr atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Cr atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cr atom.
DOI: 10.17188/1664838
title: Materials Data on Mn(CdN)4 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: 10.17188/1664839
title: Materials Data on Ba(AlSe2)2 by Materials Project

description: BaAl2Se4 crystallizes in the orthorhombic Pnnn 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 Se2- atoms. There are four shorter (3.43 Å) and four longer (3.45 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.43 Å) and four longer (3.45 Å) Ba–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.40–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded to two Ba2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Al2 trigonal pyramids.
DOI: 10.17188/1664840
title: Materials Data on KNaTi2(PO5)2 by Materials Project

description: KNaTi2(PO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.17 Å. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.98 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.77–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.80–2.08 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1664842
title: Materials Data on Er7CoI12 by Materials Project

description: Er7CoI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent I atoms to form edge-sharing ErI6 octahedra. All Er–I bond lengths are 3.01 Å. In the second Er site, Er is bonded to one Co and five I atoms to form distorted ErCoI5 octahedra that share corners with three equivalent ErCoI5 octahedra and edges with six ErI6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Co bond length is 2.56 Å. There are a spread of Er–I bond distances ranging from 3.07–3.46 Å. Co is bonded in an octahedral geometry to six equivalent Er atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the second I site, I is bonded in a 3-coordinate geometry to three equivalent Er atoms.
DOI: 10.17188/1664843
title: Materials Data on Te7As5I by Materials Project

description: As5Te7I is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded to five Te+1.14- and one I1- atom to form edge-sharing AsTe5I octahedra. There are a spread of As–Te bond distances ranging from 2.73–2.96 Å. The As–I bond length is 3.14 Å. In the second As+1.80+ site, As+1.80+ is bonded to four Te+1.14- and two equivalent I1- atoms to form AsTe4I2 octahedra that share edges with four AsTe5I octahedra and edges with two equivalent AsTe5 square pyramids. There are a spread of As–Te bond distances ranging from 2.72–3.20 Å. Both As–I bond lengths are 3.02 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form AsTe6 octahedra that share corners with two equivalent AsTe5 square pyramids, edges with four AsTe5I octahedra, and an edgeedge with one AsTe5 square pyramid. There are a spread of As–Te bond distances ranging from 2.70–3.15 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to five Te+1.14- atoms to form distorted AsTe5 square pyramids that share corners with two equivalent AsTe6 octahedra, edges with three AsTe6 octahedra, and edges with two equivalent AsTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of As–Te bond distances ranging from 2.72–3.30 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.66 Å) and two longer (2.75 Å) As–Te bond lengths. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 5-coordinate geometry to five As+1.80+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to three As+1.80+ and one I1- atom. The Te–I bond length is 3.91 Å. In the sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 5-coordinate geometry to three As+1.80+ and two equivalent I1- atoms. Both Te–I bond lengths are 3.88 Å. I1- is bonded in a 6-coordinate geometry to three As+1.80+ and three Te+1.14- atoms.
DOI: 10.17188/1664844
title: Materials Data on Sc2ZnAg by Materials Project

description: Sc2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Sc–Ag bond lengths are 2.95 Å. All Sc–Zn bond lengths are 2.95 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1664845
title: Materials Data on MnAg(PO3)3 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: 10.17188/1664846
title: Materials Data on SmZnSi by Materials Project

description: SmZnSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SmSi6 pentagonal pyramids. All Sm–Si bond lengths are 3.18 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.40 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Sm2+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1664847
title: Materials Data on K2EuF5 by Materials Project

description: K2EuF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.96 Å. Eu3+ is bonded to seven F1- atoms to form distorted edge-sharing EuF7 pentagonal bipyramids. There are a spread of Eu–F bond distances ranging from 2.28–2.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the fourth F1- site, F1- is bonded to two equivalent K1+ and two equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing FK2Eu2 tetrahedra.
DOI: 10.17188/1664849
title: Materials Data on VF5 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: 10.17188/1664850
title: Materials Data on UF3 by Materials Project

description: UF3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are eight shorter (2.52 Å) and six longer (2.91 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent U3+ and four equivalent F1- atoms to form a mixture of corner, edge, and face-sharing FU4F4 tetrahedra. All F–F bond lengths are 2.52 Å. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent U3+ and eight equivalent F1- atoms.
DOI: 10.17188/1664851
title: Materials Data on Nb3VF6 by Materials Project

description: Nb3VF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a linear geometry to two equivalent F atoms. Both Nb–F bond lengths are 1.99 Å. In the second Nb site, Nb is bonded in a linear geometry to two equivalent F atoms. Both Nb–F bond lengths are 2.04 Å. In the third Nb site, Nb is bonded in a linear geometry to two equivalent F atoms. Both Nb–F bond lengths are 2.03 Å. V is bonded in an octahedral geometry to six F atoms. There are a spread of V–F bond distances ranging from 2.07–2.09 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Nb and one V atom. In the second F site, F is bonded in a distorted linear geometry to one Nb and one V atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Nb and one V atom.
DOI: 10.17188/1664852
title: Materials Data on DyFe2Co2B by Materials Project

description: DyFe2Co2B crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Fe atoms. All Dy–Fe bond lengths are 2.92 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six B atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Dy–Fe bond lengths. There are a spread of Dy–Co bond distances ranging from 2.89–2.93 Å. There are four shorter (2.91 Å) and two longer (2.94 Å) Dy–B bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, two Fe, and two B atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.08 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms. There are three shorter (2.44 Å) and one longer (2.47 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms. There are three shorter (2.44 Å) and one longer (2.48 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Dy, two Fe, and two B atoms. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two equivalent Dy, two Fe, and two B atoms. Both Co–B bond lengths are 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to two equivalent Dy, two Fe, and two B atoms. Both Co–B bond lengths are 2.07 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms.
DOI: 10.17188/1664853
title: Materials Data on Al2CO by Materials Project

description: Al2OC crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two equivalent C4- and three equivalent O2- atoms to form AlC2O3 trigonal bipyramids that share corners with eight equivalent AlC2O3 trigonal bipyramids and edges with six equivalent AlC3O2 trigonal bipyramids. There are one shorter (2.04 Å) and one longer (2.05 Å) Al–C bond lengths. All Al–O bond lengths are 2.01 Å. In the second Al3+ site, Al3+ is bonded to three equivalent C4- and two equivalent O2- atoms to form AlC3O2 trigonal bipyramids that share corners with eight equivalent AlC3O2 trigonal bipyramids and edges with six equivalent AlC2O3 trigonal bipyramids. All Al–C bond lengths are 2.01 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Al–O bond lengths. C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with eight equivalent CAl5 trigonal bipyramids and edges with six equivalent OAl5 trigonal bipyramids. O2- is bonded to five Al3+ atoms to form OAl5 trigonal bipyramids that share corners with eight equivalent OAl5 trigonal bipyramids and edges with six equivalent CAl5 trigonal bipyramids.
DOI: 10.17188/1664854
title: Materials Data on TiNb6Tl2O18 by Materials Project

description: TiNb6Tl2O18 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of Nb–O bond distances ranging from 1.86–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of Nb–O bond distances ranging from 1.87–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of Nb–O bond distances ranging from 1.86–2.15 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–3.38 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ and one Tl1+ atom. In the ninth O2- site, O2- is bonded to three Nb5+ and one Tl1+ atom to form distorted edge-sharing ONb3Tl tetrahedra.