cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718136
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.03 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.08 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.92 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.13 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.96 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.02 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.72 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.47 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.62 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.48 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1718137
title: Materials Data on Li7V(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: 10.17188/1718138
title: Materials Data on SrH2 by Materials Project

description: SrH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Sr–H bond distances ranging from 2.37–2.89 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Sr2+ atoms to form HSr6 octahedra that share corners with twelve equivalent HSr6 octahedra, corners with twelve equivalent HSr5 trigonal bipyramids, edges with six equivalent HSr6 octahedra, faces with two equivalent HSr6 octahedra, and faces with six equivalent HSr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. In the second H1- site, H1- is bonded to five equivalent Sr2+ atoms to form distorted HSr5 trigonal bipyramids that share corners with twelve equivalent HSr6 octahedra, corners with eight equivalent HSr5 trigonal bipyramids, edges with six equivalent HSr5 trigonal bipyramids, and faces with six equivalent HSr6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°.
DOI: 10.17188/1718139
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg and four equivalent Zn atoms. There are one shorter (3.01 Å) and two longer (3.17 Å) Mg–Mg bond lengths. There are two shorter (2.86 Å) and two longer (2.93 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing MgMg8Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.19 Å. There are two shorter (2.89 Å) and two longer (2.99 Å) Mg–Zn bond lengths. Zn is bonded in a 12-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1718140
title: Materials Data on La3Pb3I13O40 by Materials Project

description: La3Pb3O40I13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.83 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Pb4+, and one I+4.54+ atom. The O–I bond length is 1.86 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Pb4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I+4.54+ atom. The O–I bond length is 1.83 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I+4.54+ atom. The O–I bond length is 1.84 Å. There are five inequivalent I+4.54+ sites. In the first I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+4.54+ site, I+4.54+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. In the fourth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+4.54+ site, I+4.54+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1718141
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 2.99 Å. There are two shorter (2.79 Å) and one longer (3.07 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. Both Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.92 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and six Si atoms. Both Mg–Mg bond lengths are 3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.76–2.95 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.
DOI: 10.17188/1718142
title: Materials Data on Li4Mn3Cr3(SbO8)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: 10.17188/1718143
title: Materials Data on Li4Mn3Sn3(TeO8)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: 10.17188/1718144
title: Materials Data on Tm(BRu)4 by Materials Project

description: Tm(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Tm3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Tm–B bond distances ranging from 2.96–3.21 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.15–2.28 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Tm3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1718145
title: Materials Data on HoNp by Materials Project

description: NpHo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Np is bonded to six equivalent Np and six equivalent Ho atoms to form NpHo6Np6 cuboctahedra that share corners with eighteen equivalent NpHo6Np6 cuboctahedra, edges with six equivalent NpHo6Np6 cuboctahedra, edges with twelve equivalent HoHo6Np6 cuboctahedra, faces with eight equivalent NpHo6Np6 cuboctahedra, and faces with twelve equivalent HoHo6Np6 cuboctahedra. All Np–Np bond lengths are 3.29 Å. All Np–Ho bond lengths are 3.47 Å. Ho is bonded to six equivalent Np and six equivalent Ho atoms to form HoHo6Np6 cuboctahedra that share corners with eighteen equivalent HoHo6Np6 cuboctahedra, edges with six equivalent HoHo6Np6 cuboctahedra, edges with twelve equivalent NpHo6Np6 cuboctahedra, faces with eight equivalent HoHo6Np6 cuboctahedra, and faces with twelve equivalent NpHo6Np6 cuboctahedra. All Ho–Ho bond lengths are 3.29 Å.
DOI: 10.17188/1718146
title: Materials Data on Li6V3P8O29 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: 10.17188/1718147
title: Materials Data on CoSbS by Materials Project

description: CoSbS is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted CoSb3S3 octahedra that share corners with ten equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, corners with three equivalent SCo3Sb tetrahedra, and an edgeedge with one CoSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Co–Sb bond distances ranging from 2.52–2.56 Å. There are a spread of Co–S bond distances ranging from 2.28–2.36 Å. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form distorted SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with four equivalent SbCo3S tetrahedra, corners with nine equivalent SCo3Sb tetrahedra, and an edgeedge with one SbCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 74–87°. The Sb–S bond length is 2.55 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form distorted SCo3Sb tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SCo3Sb tetrahedra, and corners with nine equivalent SbCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 68–82°.
DOI: 10.17188/1718148
title: Materials Data on Sr2FeWO6 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: 10.17188/1718149
title: Materials Data on VOF2 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: 10.17188/1718150
title: Materials Data on Y3CuSnSe7 by Materials Project

description: Y3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.36 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.56 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Y3+ and one Sn4+ atom.
DOI: 10.17188/1718151
title: Materials Data on Ba5P3O13 by Materials Project

description: Ba5P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.96 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.98 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ba atoms.
DOI: 10.17188/1718152
title: Materials Data on TmZn3 by Materials Project

description: TmZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 2.96–3.42 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Tm and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.75 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Tm and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.05 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Tm and six Zn atoms.
DOI: 10.17188/1718153
title: Materials Data on Ti8In4CoNi3 by Materials Project

description: Ti8CoNi3In4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four In atoms. There are one shorter (2.78 Å) and three longer (2.79 Å) Ti–Ni bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four In atoms. The Ti–Co bond length is 2.75 Å. All Ti–Ni bond lengths are 2.80 Å. All Ti–In bond lengths are 2.79 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the eighth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. Co is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight Ti atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Ti atoms.
DOI: 10.17188/1718154
title: Materials Data on In(BO2)5 by Materials Project

description: In(BO2)5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. In is bonded to six O atoms to form InO6 octahedra that share corners with twelve BO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.19–2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.47 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one In and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one In and two B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one In and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1718155
title: Materials Data on Ce2Fe17 by Materials Project

description: Ce2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.78–3.08 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.81–3.10 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Ce and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.80 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Ce and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.18–2.77 Å. In the third Fe site, Fe is bonded in a 8-coordinate geometry to two Ce and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–3.10 Å. In the fourth Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to three Ce and three Fe atoms. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Ce and five Fe atoms. Both Fe–Fe bond lengths are 2.56 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to five Fe atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–Fe bond length. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce and six Fe atoms. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to six Fe atoms.