cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683606
title: Materials Data on Li3Mn2CoO6 by Materials Project

description: Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are two shorter (2.16 Å) and four longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.35 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.01 Å) and two longer (2.13 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+2.50+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1683607
title: Materials Data on Fe5(OF4)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: 10.17188/1683609
title: Materials Data on UGaPd2 by Materials Project

description: UPd2Ga crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are a spread of U–Pd bond distances ranging from 2.99–3.36 Å. There are a spread of U–Ga bond distances ranging from 3.04–3.18 Å. Pd is bonded in a 12-coordinate geometry to four equivalent U and three equivalent Ga atoms. There are two shorter (2.56 Å) and one longer (2.66 Å) Pd–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Pd atoms.
DOI: 10.17188/1683611
title: Materials Data on GaBiSe 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: 10.17188/1683613
title: Materials Data on Tl3Co3O8 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: 10.17188/1683615
title: Materials Data on Yb7Mg3Si8 by Materials Project

description: Mg3Yb7Si8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si3- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.25 Å. In the second Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three Si3- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.82 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.08 Å. There are seven inequivalent Yb+2.57+ sites. In the first Yb+2.57+ site, Yb+2.57+ is bonded to seven Si3- atoms to form distorted corner-sharing YbSi7 pentagonal bipyramids. There are a spread of Yb–Si bond distances ranging from 3.07–3.38 Å. In the second Yb+2.57+ site, Yb+2.57+ is bonded to seven Si3- atoms to form distorted corner-sharing YbSi7 pentagonal bipyramids. There are a spread of Yb–Si bond distances ranging from 3.07–3.34 Å. In the third Yb+2.57+ site, Yb+2.57+ is bonded in a 7-coordinate geometry to seven Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.95–3.45 Å. In the fourth Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 3.01–3.15 Å. In the fifth Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.93–3.08 Å. In the sixth Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.98–3.08 Å. In the seventh Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.88–3.04 Å. There are eight inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to three Mg2+, five Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.36 Å. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.39 Å. In the third Si3- site, Si3- is bonded in a 8-coordinate geometry to three Mg2+, four Yb+2.57+, and one Si3- atom. In the fourth Si3- site, Si3- is bonded in a 8-coordinate geometry to one Mg2+, six Yb+2.57+, and one Si3- atom. In the fifth Si3- site, Si3- is bonded in a 9-coordinate geometry to two Mg2+, six Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.41 Å. In the sixth Si3- site, Si3- is bonded in a 8-coordinate geometry to one Mg2+, six Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.33 Å. In the seventh Si3- site, Si3- is bonded in a 8-coordinate geometry to seven Yb+2.57+ and one Si3- atom. In the eighth Si3- site, Si3- is bonded in a 8-coordinate geometry to two Mg2+, five Yb+2.57+, and one Si3- atom.
DOI: 10.17188/1683616
title: Materials Data on RbU2F9 by Materials Project

description: RbU2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.72–3.20 Å. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.29–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and two equivalent U4+ atoms.
DOI: 10.17188/1683617
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.71 Å) Ce–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1683618
title: Materials Data on Cr(NO2)2 by Materials Project

description: (CrNO4)2N2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonia molecules and four CrNO4 clusters. In each CrNO4 cluster, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.19 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1683632
title: Materials Data on Nb3InN6 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: 10.17188/1683633
title: Materials Data on Cs2Tc2O5 by Materials Project

description: Cs2Tc2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.14 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent CsO12 cuboctahedra, faces with four equivalent CsO12 cuboctahedra, and faces with eight equivalent TcO5 square pyramids. There are four shorter (2.79 Å) and eight longer (3.00 Å) Cs–O bond lengths. Tc4+ is bonded to five O2- atoms to form TcO5 square pyramids that share corners with five equivalent TcO5 square pyramids and faces with four equivalent CsO12 cuboctahedra. There are four shorter (1.98 Å) and one longer (2.06 Å) Tc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent Tc4+ atoms to form a mixture of corner and edge-sharing OCs4Tc2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683634
title: Materials Data on PrAlZn by Materials Project

description: PrZnAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Al atoms. There are a spread of Pr–Zn bond distances ranging from 3.12–3.42 Å. There are a spread of Pr–Al bond distances ranging from 3.18–3.41 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Pr, one Zn, and three equivalent Al atoms. The Zn–Zn bond length is 2.68 Å. There are two shorter (2.68 Å) and one longer (2.96 Å) Zn–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent Pr, three equivalent Zn, and one Al atom. The Al–Al bond length is 2.63 Å.
DOI: 10.17188/1683635
title: Materials Data on CdO2 by Materials Project

description: CdO2 is Calaverite structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CdO2 sheet oriented in the (0, 0, 1) direction. Cd is bonded to six equivalent O atoms to form distorted edge-sharing CdO6 octahedra. All Cd–O bond lengths are 2.25 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms.
DOI: 10.17188/1683636
title: Materials Data on LiVF4 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: 10.17188/1683637
title: Materials Data on La2Te3MoO12 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: 10.17188/1683638
title: Materials Data on SrH(IO3)2 by Materials Project

description: SrH(O3I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to one H and eight O atoms. The Sr–H bond length is 2.79 Å. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. H is bonded in a single-bond geometry to one Sr atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.84 Å. I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1683639
title: Materials Data on Sm4MgIr by Materials Project

description: MgSm4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.63 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ir atoms. All Sm–Sm bond lengths are 3.60 Å. All Sm–Ir bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Ir atoms. All Sm–Sm bond lengths are 3.72 Å. Both Sm–Ir bond lengths are 2.88 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Ir atoms. All Sm–Sm bond lengths are 3.70 Å. Both Sm–Ir bond lengths are 3.59 Å. Ir is bonded in a 6-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1683640
title: Materials Data on Y4Ga12Fe by Materials Project

description: Y4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY4Ga8 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, faces with six equivalent GaY4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.05 Å) Y–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. All Fe–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent YGa12 cuboctahedra, edges with eight equivalent GaY4Ga8 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with six equivalent GaY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.84 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Y, one Fe, and four equivalent Ga atoms.
DOI: 10.48370/ofd/gof914/ltuf19
title: zestawienie_wszystkie_gat.tab

description: :unav
DOI: 10.17188/1683641
title: Materials Data on Na3Tc by Materials Project

description: Na3Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Tc3- atoms to form NaTc4 tetrahedra that share corners with twelve equivalent NaTc6 octahedra, corners with sixteen equivalent NaTc4 tetrahedra, edges with six equivalent NaTc4 tetrahedra, and faces with four equivalent NaTc6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Na–Tc bond lengths are 3.28 Å. In the second Na1+ site, Na1+ is bonded to six equivalent Tc3- atoms to form NaTc6 octahedra that share corners with six equivalent NaTc6 octahedra, corners with twenty-four equivalent NaTc4 tetrahedra, edges with twelve equivalent NaTc6 octahedra, and faces with eight equivalent NaTc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Tc bond lengths are 3.78 Å. Tc3- is bonded in a body-centered cubic geometry to fourteen Na1+ atoms.
DOI: 10.48370/ofd/gof914/lzoz25
title: zestawienie_wszystkie_gat.tab

description: :unav
DOI: 10.17188/1683642
title: Materials Data on MgScIr2 by Materials Project

description: MgScIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgScIr2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.52 Å. Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.21 Å. Ir is bonded in a linear geometry to one Mg and one Sc atom.
DOI: 10.48370/ofd/gof914
title: Animal tracking record sheet

description: A list of specimens tracked in Białowieża Forest by Mammal Research Institute. Data consists of species name, time period when the specimen was tracked, tracking method, number of records, as well as specimen's sex, age and activity.
DOI: 10.17188/1683643
title: Materials Data on Li2V3FeO8 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: 10.17188/1683644
title: Materials Data on Ho4Fe by Materials Project

description: Ho4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ho4Fe clusters. Ho is bonded in a single-bond geometry to one Fe atom. The Ho–Fe bond length is 2.43 Å. Fe is bonded in a tetrahedral geometry to four equivalent Ho atoms.
DOI: 10.17188/1683645
title: Materials Data on Mn3B7IO13 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: 10.17188/1683646
title: Materials Data on Ba(SbPd)2 by Materials Project

description: BaPd2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.64 Å) and four longer (3.68 Å) Ba–Sb bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.76 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. All Pd–Sb bond lengths are 2.75 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Pd2+ atoms.
DOI: 10.17188/1683647
title: Materials Data on GdTmRh2 by Materials Project

description: TmGdRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tm–Rh bond lengths are 2.97 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 2.97 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Gd atoms.
DOI: 10.17188/1683648
title: Materials Data on V(SiO3)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: 10.17188/1683649
title: Materials Data on GdTiFe11C by Materials Project

description: GdTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Gd is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Gd–Ti bond length is 3.17 Å. There are a spread of Gd–Fe bond distances ranging from 3.07–3.30 Å. Both Gd–C bond lengths are 2.44 Å. Ti is bonded in a 1-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.34–2.95 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.61 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Gd, one Ti, and nine Fe atoms to form distorted FeGd2TiFe9 cuboctahedra that share corners with ten equivalent FeGd2TiFe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with four equivalent FeGd2TiFe9 cuboctahedra, faces with six equivalent FeGd2TiFe9 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.98 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Gd, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with eight equivalent FeGd2TiFe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, and faces with eight equivalent FeGd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 3°.