cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681480
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.05–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.04–2.08 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.84–2.09 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to four Li1+ and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to four Li1+ and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1681481
title: Materials Data on YbCdIn by Materials Project

description: YbCdIn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are a spread of Yb–Cd bond distances ranging from 3.32–3.47 Å. There are three shorter (3.31 Å) and three longer (3.65 Å) Yb–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Yb, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.90 Å. The Cd–In bond length is 3.28 Å. In is bonded in a 10-coordinate geometry to six equivalent Yb, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.95 Å.
DOI: 10.17188/1681482
title: Materials Data on Mn2O3F by Materials Project

description: Mn2O3F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.87 Å) and four longer (1.93 Å) Mn–O bond length. The Mn–F bond length is 1.95 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–F bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1681483
title: Materials Data on La4Fe(NiO4)3 by Materials Project

description: La4Fe(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.79 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Ni–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Ni3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms.
DOI: 10.17188/1681484
title: Materials Data on AlF3 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: 10.17188/1681485
title: Materials Data on Y2Mo4O15 by Materials Project

description: Y2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom.
DOI: 10.17188/1681486
title: Materials Data on Li7Si2(NiO4)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: 10.17188/1681487
title: Materials Data on Sr2InHg by Materials Project

description: Sr2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Sr–Hg bond lengths are 3.51 Å. All Sr–In bond lengths are 3.51 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. In is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1681489
title: Materials Data on Li4FeNi5(PO4)6 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: 10.17188/1681490
title: Materials Data on Tm3(SbPd2)4 by Materials Project

description: Tm3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.03 Å) and four longer (3.20 Å) Tm–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.32 Å) Tm–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tm and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.91 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Tm and eight Pd atoms to form SbTm4Pd8 cuboctahedra that share corners with four equivalent SbTm4Pd8 cuboctahedra, edges with two equivalent SbTm6 octahedra, and faces with eight equivalent SbTm4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tm atoms to form edge-sharing SbTm6 octahedra.
DOI: 10.17188/1681491
title: Materials Data on LaTiTeO6 by Materials Project

description: LaTiTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. All La–O bond lengths are 2.48 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LaO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Ti–O bond lengths are 2.00 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.04 Å) and three longer (2.05 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti3+, and one Te6+ atom.
DOI: 10.17188/1681492
title: Materials Data on Ba7Ga4As9 by Materials Project

description: Ba7Ga4As9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As+2.89- atoms. There are a spread of Ba–As bond distances ranging from 3.34–3.74 Å. In the second Ba2+ site, Ba2+ is bonded to seven As+2.89- atoms to form distorted BaAs7 pentagonal bipyramids that share corners with five equivalent BaAs7 pentagonal bipyramids, corners with five GaAs4 tetrahedra, edges with three equivalent BaAs7 pentagonal bipyramids, edges with two equivalent GaAs4 tetrahedra, faces with two equivalent BaAs7 pentagonal bipyramids, and a faceface with one GaAs4 tetrahedra. There are a spread of Ba–As bond distances ranging from 3.30–3.63 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five As+2.89- atoms. There are one shorter (3.14 Å) and four longer (3.26 Å) Ba–As bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four As+2.89- atoms to form GaAs4 tetrahedra that share corners with six equivalent BaAs7 pentagonal bipyramids, corners with three GaAs4 tetrahedra, and faces with two equivalent BaAs7 pentagonal bipyramids. There are a spread of Ga–As bond distances ranging from 2.46–2.58 Å. In the second Ga3+ site, Ga3+ is bonded to four As+2.89- atoms to form GaAs4 tetrahedra that share corners with four equivalent BaAs7 pentagonal bipyramids, corners with two equivalent GaAs4 tetrahedra, edges with four equivalent BaAs7 pentagonal bipyramids, and an edgeedge with one GaAs4 tetrahedra. There are two shorter (2.53 Å) and two longer (2.58 Å) Ga–As bond lengths. There are five inequivalent As+2.89- sites. In the first As+2.89- site, As+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms. In the second As+2.89- site, As+2.89- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms. In the third As+2.89- site, As+2.89- is bonded in a distorted trigonal planar geometry to five Ba2+ and two equivalent Ga3+ atoms. In the fourth As+2.89- site, As+2.89- is bonded in a 7-coordinate geometry to five Ba2+ and two Ga3+ atoms. In the fifth As+2.89- site, As+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom.
DOI: 10.17188/1681493
title: Materials Data on CrBr2 by Materials Project

description: CrBr2 is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Br1- atoms to form a mixture of corner and edge-sharing CrBr6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.55 Å) and two longer (3.03 Å) Cr–Br bond lengths. Br1- is bonded in a 3-coordinate geometry to three equivalent Cr2+ atoms.
DOI: 10.17188/1681494
title: Materials Data on Sm2Zr8O19 by Materials Project

description: Sm2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.36 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.27 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OSm2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with two equivalent OSm2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.
DOI: 10.17188/1681495
title: Materials Data on LiTmO2 by Materials Project

description: LiTmO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Tm–O bond distances ranging from 2.19–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Tm3 square pyramids.
DOI: 10.17188/1681496
title: Materials Data on Ir4C5 by Materials Project

description: Ir4C5 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a 4-coordinate geometry to eight C+2.40- atoms. There are four shorter (2.10 Å) and four longer (2.63 Å) Ir–C bond lengths. In the second Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are four shorter (2.10 Å) and two longer (2.30 Å) Ir–C bond lengths. In the third Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of face, edge, and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ir–C bond distances ranging from 2.14–2.20 Å. In the fourth Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing IrC6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ir–C bond distances ranging from 2.05–2.30 Å. In the fifth Ir3+ site, Ir3+ is bonded to six C+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing IrC6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Ir–C bond distances ranging from 2.11–2.20 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a distorted pentagonal planar geometry to five Ir3+ atoms. In the second C+2.40- site, C+2.40- is bonded in a distorted pentagonal planar geometry to five Ir3+ atoms. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to five Ir3+ atoms.
DOI: 10.17188/1681497
title: Materials Data on Li3Fe(BO3)2 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: 10.17188/1681498
title: Materials Data on Fe3(O2F)2 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: 10.17188/1681500
title: Materials Data on V(CO3)2 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: 10.17188/1681501
title: Materials Data on Ta2O5 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: 10.17188/1681503
title: Materials Data on ScFe3O8 by Materials Project

description: ScFe3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Sc–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.77–1.87 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent ScO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sc and one Fe atom. In the third O site, O is bonded in a trigonal planar geometry to one Sc and two Fe atoms.