cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718438
title: Materials Data on SmAgSn by Materials Project

description: SmAgSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are a spread of Sm–Ag bond distances ranging from 3.23–3.41 Å. There are a spread of Sm–Sn bond distances ranging from 3.25–3.76 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Sm, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.83 Å. The Ag–Sn bond length is 3.22 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sm, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.95 Å.
DOI: 10.17188/1718439
title: Materials Data on Ba2(AlAg)5 by Materials Project

description: Ba2(AgAl)5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Ba, nine Ag, and six Al atoms. Both Ba–Ba bond lengths are 4.11 Å. There are a spread of Ba–Ag bond distances ranging from 3.44–4.08 Å. There are two shorter (3.58 Å) and four longer (3.84 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 9-coordinate geometry to two equivalent Ba, ten Ag, and nine Al atoms. There are a spread of Ba–Ag bond distances ranging from 3.55–4.13 Å. There are a spread of Ba–Al bond distances ranging from 3.54–3.90 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to four Ba, three Ag, and four equivalent Al atoms. There are one shorter (2.93 Å) and two longer (3.08 Å) Ag–Ag bond lengths. There are two shorter (2.66 Å) and two longer (2.79 Å) Ag–Al bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to four Ba, two equivalent Ag, and five Al atoms. There are a spread of Ag–Al bond distances ranging from 2.67–2.82 Å. In the third Ag site, Ag is bonded in a 11-coordinate geometry to three Ba, two equivalent Ag, and six Al atoms. There are four shorter (2.72 Å) and two longer (3.03 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to three Ba, five Ag, and one Al atom. The Al–Al bond length is 2.77 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Ba, four Ag, and four equivalent Al atoms.
DOI: 10.17188/1718440
title: Materials Data on Dy2PdPt by Materials Project

description: Dy2PtPd crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Pd atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Dy–Pt bond lengths. There are a spread of Dy–Pd bond distances ranging from 2.88–3.02 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Pd atoms. There are a spread of Dy–Pt bond distances ranging from 2.87–3.01 Å. There are two shorter (2.98 Å) and two longer (3.01 Å) Dy–Pd bond lengths. Pt is bonded in a 9-coordinate geometry to seven Dy and two equivalent Pd atoms. Both Pt–Pd bond lengths are 2.91 Å. Pd is bonded in a 9-coordinate geometry to seven Dy and two equivalent Pt atoms.
DOI: 10.17188/1718441
title: Materials Data on Er2TcAg by Materials Project

description: Er2TcAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Ag atoms. All Er–Tc bond lengths are 3.02 Å. All Er–Ag bond lengths are 3.02 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1718442
title: Materials Data on Sr2NiIrO6 by Materials Project

description: Sr2IrNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent IrO6 octahedra, and faces with four equivalent NiO6 octahedra. All Sr–O bond lengths are 2.82 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.94 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ir5+, and one Ni3+ atom.
DOI: 10.17188/1718443
title: Materials Data on Co2PO5 by Materials Project

description: Co2PO5 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Co–O bond lengths are 2.06 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Co+2.50+ atoms.
DOI: 10.17188/1718444
title: Materials Data on Li8MnFe7(BO3)8 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: 10.17188/1718445
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg2Ga sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Ga atoms. There are one shorter (2.83 Å) and two longer (2.97 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ga atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Mg–Ga bond lengths. Ga is bonded in a 7-coordinate geometry to seven Mg atoms.
DOI: 10.17188/1718446
title: Materials Data on Na4Th(WO4)4 by Materials Project

description: Na4Th(WO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent WO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There are a spread of W–O bond distances ranging from 1.78–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one W6+ atom.
DOI: 10.17188/1718447
title: Materials Data on Pu6Fe by Materials Project

description: Pu6Fe crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a distorted T-shaped geometry to three Pu atoms. There are two shorter (2.66 Å) and one longer (2.83 Å) Pu–Pu bond lengths. In the second Pu site, Pu is bonded in a distorted rectangular see-saw-like geometry to two Pu and two equivalent Fe atoms. The Pu–Pu bond length is 2.72 Å. Both Pu–Fe bond lengths are 2.81 Å. Fe is bonded in a 10-coordinate geometry to eight equivalent Pu atoms.
DOI: 10.17188/1718448
title: Materials Data on Li3WN2 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: 10.17188/1718449
title: Materials Data on EuTlAu2 by Materials Project

description: EuAu2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Eu–Au bond lengths are 3.21 Å. Au is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Tl atoms. All Au–Tl bond lengths are 3.21 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1718450
title: Materials Data on CeSiBRh3 by Materials Project

description: CeRh3BSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Rh, three equivalent B, and three equivalent Si atoms. All Ce–Rh bond lengths are 3.26 Å. All Ce–B bond lengths are 3.19 Å. All Ce–Si bond lengths are 3.19 Å. Rh is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce, two equivalent B, and two equivalent Si atoms. Both Rh–B bond lengths are 2.31 Å. Both Rh–Si bond lengths are 2.39 Å. B is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Rh atoms. Si is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Rh atoms.
DOI: 10.17188/1718451
title: Materials Data on ZnFe2Cu6(SnS4)3 by Materials Project

description: Fe2Cu6Zn(SnS4)3 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Zn–S bond lengths are 2.35 Å. There are two inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Sn–S bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe3+, two Cu1+, and one Sn+3.33+ atom to form corner-sharing SFeCu2Sn tetrahedra. In the second S2- site, S2- is bonded to one Fe3+, two Cu1+, and one Sn+3.33+ atom to form corner-sharing SFeCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn+3.33+ atom to form corner-sharing SZnCu2Sn tetrahedra.
DOI: 10.6084/m9.figshare.13683955.v1
title: Supplement material

description: Dataset about depression, anxiety, stress, and Fear of COVID.
DOI: 10.17188/1718453
title: Materials Data on K2MgCuF6 by Materials Project

description: K2MgCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent MgF6 octahedra, and faces with four equivalent CuF6 octahedra. There are four shorter (2.87 Å) and eight longer (2.88 Å) K–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent MgF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.03 Å) Mg–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CuF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mg2+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1718454
title: Materials Data on LaSmB12 by Materials Project

description: SmLaB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Sm–B bond lengths are 3.04 Å. La3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All La–B bond lengths are 3.04 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent La3+, and five equivalent B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length.
DOI: 10.17188/1718455
title: Materials Data on Li7OsN4 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: 10.17188/1718456
title: Materials Data on Li4Mg(HN)3 by Materials Project

description: Li4Mg(NH)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with seven equivalent LiN4 tetrahedra, and edges with two equivalent MgN4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one N3- and three H1+ atoms. The Li–N bond length is 1.98 Å. There are one shorter (1.96 Å) and two longer (2.06 Å) Li–H bond lengths. Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra, corners with two equivalent MgN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.18 Å) Mg–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Li1+, one Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Li1+ and one N3- atom.
DOI: 10.17188/1718457
title: Materials Data on NdDyIn2 by Materials Project

description: DyNdIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Dy–In bond lengths are 3.31 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.31 Å. In is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Nd atoms.
DOI: 10.17188/1718458
title: Materials Data on Ce2NiGe3 by Materials Project

description: Ce2NiGe3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve equivalent Ge atoms to form CeGe12 cuboctahedra that share edges with twelve equivalent CeNi4Ge8 cuboctahedra and faces with eight CeGe12 cuboctahedra. All Ce–Ge bond lengths are 3.24 Å. In the second Ce site, Ce is bonded to four equivalent Ni and eight equivalent Ge atoms to form a mixture of edge and face-sharing CeNi4Ge8 cuboctahedra. All Ce–Ni bond lengths are 3.17 Å. There are four shorter (3.13 Å) and four longer (3.16 Å) Ce–Ge bond lengths. Ni is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.31 Å. Ge is bonded in a 1-coordinate geometry to six Ce, one Ni, and two equivalent Ge atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Ge–Ge bond lengths.
DOI: 10.17188/1718459
title: Materials Data on TiF6 by Materials Project

description: TiF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four fluorine molecules and four titanium tetrafluoride molecules.
DOI: 10.17188/1718460
title: Materials Data on Zn5SeS4 by Materials Project

description: Zn5SeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form corner-sharing ZnSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.44 Å. Both Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. Se2- is bonded to four equivalent Zn2+ atoms to form SeZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight equivalent SZn4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1718461
title: Materials Data on PmHoIn2 by Materials Project

description: HoPmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ho–In bond lengths are 3.30 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pm–In bond lengths are 3.30 Å. In is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pm atoms.
DOI: 10.17188/1718462
title: Materials Data on LiNiPO4 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: 10.17188/1718463
title: Materials Data on FeAg(MoO4)2 by Materials Project

description: FeAgMo2O8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.28 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. Ag1+ is bonded to six O2- atoms to form distorted edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.39–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1718466
title: Materials Data on UTiFe by Materials Project

description: UTiFe crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to six equivalent Ti and two equivalent Fe atoms. There are two shorter (2.92 Å) and four longer (3.13 Å) U–Ti bond lengths. Both U–Fe bond lengths are 2.54 Å. Ti is bonded in a 12-coordinate geometry to six equivalent U, two equivalent Ti, and four equivalent Fe atoms. Both Ti–Ti bond lengths are 2.89 Å. All Ti–Fe bond lengths are 2.52 Å. Fe is bonded in a 12-coordinate geometry to two equivalent U and four equivalent Ti atoms.