cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696517
title: Materials Data on K2H3CO4F by Materials Project

description: K2CH3O4F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.04 Å. There are one shorter (2.72 Å) and one longer (2.79 Å) K–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.38 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one H1+ atom. F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one H1+ atom.
DOI: 10.17188/1696518
title: Materials Data on Rb2Mg2Be3F12 by Materials Project

description: Rb2Mg2Be3F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.93–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.03 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Mg–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MgF6 octahedra. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mg2+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Mg2+, and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two Rb1+, one Mg2+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Be2+ atom.
DOI: 10.17188/1696519
title: Materials Data on Sm2Fe15Si2C by Materials Project

description: Sm2Fe15Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to thirteen Fe, one Si, and one C atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.37 Å. The Sm–Si bond length is 3.08 Å. The Sm–C bond length is 2.55 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.62 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with seventeen FeSm3Fe8Si cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3Fe8Si cuboctahedra, faces with fourteen FeSm3Fe8Si cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. The Fe–Si bond length is 2.60 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Si, and one C atom. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.72 Å. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with sixteen FeSm3Fe8Si cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe8Si cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with fifteen FeSm3Fe8Si cuboctahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are one shorter (2.45 Å) and two longer (2.46 Å) Fe–Fe bond lengths. There are one shorter (2.77 Å) and one longer (2.78 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with twelve FeSm3Fe8Si cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with eight FeSm2Fe8Si2 cuboctahedra, and faces with twelve FeSm3Fe8Si cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Si bond lengths are 2.60 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with eighteen FeSm3Fe8Si cuboctahedra, edges with six FeSm2Fe8Si2 cuboctahedra, faces with fourteen FeSm3Fe8Si cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. Both Fe–Si bond lengths are 2.59 Å. Si is bonded in a 7-coordinate geometry to one Sm, twelve Fe, and one Si atom. The Si–Si bond length is 2.55 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eighteen FeSm2Fe8Si2 cuboctahedra, edges with four equivalent FeSm2Fe8Si2 cuboctahedra, and faces with eight FeSm2Fe8Si2 cuboctahedra.
DOI: 10.17188/1696520
title: Materials Data on Cd5(GeN3)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: 10.17188/1696521
title: Materials Data on Li4Cr3(CO3)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: 10.17188/1696523
title: Materials Data on KRb2PdF6 by Materials Project

description: Rb2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.20 Å) and eight longer (3.28 Å) Rb–F bond lengths. K is bonded to six F atoms to form KF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.52 Å) and two longer (2.53 Å) K–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.21 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Rb, one K, and one Pd atom. In the second F site, F is bonded to four equivalent Rb, one K, and one Pd atom to form a mixture of distorted edge and corner-sharing FKRb4Pd octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.6073/pasta/39436325cebb0407ea68c6b87012f968
title: Hubbard Brook Experimental Forest: Hyperspectral Foliar N map and associated field data, 2012

description: A canopy nitrogen map was created for the Hubbard Brook Experimental Forest and watersheds using airborne imaging spectrometer data collected by SpecTIR LLC (Reno, NV) on August 7, 2012, and associated field data. Leaf samples collected in the field were analyzed for nitrogen concentration, scaled to plot (whole canopy) level, and related to airborne imaging spectrometer reflectance data using partial least squares regression modeling to derive spatially explicit estimates of canopy nitrogen concentration (mass-based) for the spatial extent of the airborne imagery.
DOI: 10.17188/1696526
title: Materials Data on Sr3Pa by Materials Project

description: Sr3Pa is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Pa atoms to form distorted SrSr8Pa4 cuboctahedra that share corners with twelve equivalent SrSr8Pa4 cuboctahedra, edges with eight equivalent PaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Pa4 cuboctahedra, faces with four equivalent PaSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Pa4 cuboctahedra. All Sr–Sr bond lengths are 3.99 Å. All Sr–Pa bond lengths are 3.99 Å. Pa is bonded to twelve equivalent Sr atoms to form PaSr12 cuboctahedra that share corners with twelve equivalent PaSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Pa4 cuboctahedra, faces with six equivalent PaSr12 cuboctahedra, and faces with twelve equivalent SrSr8Pa4 cuboctahedra.
DOI: 10.17188/1696527
title: Materials Data on K4Ag2Ge3S9O by Materials Project

description: K4Ag2Ge3S9O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of K–S bond distances ranging from 3.11–3.46 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one Ag2+ and four S2- atoms. The K–Ag bond length is 3.16 Å. There are a spread of K–S bond distances ranging from 2.97–3.47 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.23–3.51 Å. The K–O bond length is 2.59 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to four S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.73 Å. The K–O bond length is 2.84 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to one K1+ and four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.44 Å. In the second Ag2+ site, Ag2+ is bonded in a single-bond geometry to one S2- atom. The Ag–S bond length is 2.41 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.48 Å. In the second Ge4+ site, Ge4+ is bonded in a distorted water-like geometry to one S2- and one O2- atom. The Ge–S bond length is 2.51 Å. The Ge–O bond length is 1.72 Å. In the third Ge4+ site, Ge4+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Ge–S bond distances ranging from 2.10–2.21 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two Ag2+, and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ag2+, and two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+ and two S2- atoms. The S–S bond length is 2.19 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ag2+, and two S2- atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. O2- is bonded in a 3-coordinate geometry to two K1+ and one Ge4+ atom.
DOI: 10.17188/1696528
title: Materials Data on Na2O 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: 10.17188/1696530
title: Materials Data on NaTm3O6 by Materials Project

description: TmNaTm2O4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two thulium molecules; four water molecules; and one NaTm2O4 sheet oriented in the (0, 0, 1) direction. In the NaTm2O4 sheet, Na is bonded in a square co-planar geometry to four equivalent O atoms. All Na–O bond lengths are 2.32 Å. Tm is bonded in a linear geometry to two equivalent O atoms. Both Tm–O bond lengths are 1.95 Å. O is bonded in a linear geometry to one Na and one Tm atom.
DOI: 10.17188/1696532
title: Materials Data on Eu2Mn2O5 by Materials Project

description: Eu2Mn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.53 Å. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are four shorter (2.80 Å) and eight longer (3.01 Å) Eu–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent EuO12 cuboctahedra. There are four shorter (2.00 Å) and one longer (2.01 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Eu3+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to four equivalent Eu3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OEu4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1696533
title: Materials Data on Zr4Rh2N by Materials Project

description: Zr4Rh2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Zr–Rh bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Rh and two equivalent N atoms. Both Zr–Rh bond lengths are 2.82 Å. Both Zr–N bond lengths are 2.32 Å. Rh is bonded in a 9-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 36°.
DOI: 10.17188/1696534
title: Materials Data on DyCu(WO4)2 by Materials Project

description: DyCu(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.32 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. Cu1+ is bonded in a distorted linear geometry to three O2- atoms. There are two shorter (1.85 Å) and one longer (2.57 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom.
DOI: 10.17188/1696535
title: Materials Data on YTiFe11C by Materials Project

description: YTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Y–Ti bond length is 3.17 Å. There are a spread of Y–Fe bond distances ranging from 3.07–3.29 Å. Both Y–C bond lengths are 2.43 Å. Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.94 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 (2.63 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 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 (2.65 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 2.44–2.70 Å. The Fe–C bond length is 1.88 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with ten equivalent FeY2TiFe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four equivalent FeY2TiFe9 cuboctahedra, faces with six equivalent FeY2TiFe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 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 2.97 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with eight equivalent FeY2TiFe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, and faces with eight equivalent FeY2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1696536
title: Materials Data on YSnRh by Materials Project

description: YRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.01 Å) and one longer (3.07 Å) Y–Rh bond lengths. There are two shorter (3.19 Å) and four longer (3.33 Å) Y–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.77 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Y and four Rh atoms.
DOI: 10.17188/1696537
title: Materials Data on CrGeN2 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: 10.17188/1696538
title: Materials Data on CeTiFe11 by Materials Project

description: CeFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ce–Ti bond length is 3.22 Å. There are a spread of Ce–Fe bond distances ranging from 2.97–3.29 Å. Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.34–2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.77 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.73 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. In the fourth Fe site, Fe is bonded to two equivalent Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with twelve FeCe2Fe10 cuboctahedra, edges with five FeCe2TiFe9 cuboctahedra, and faces with eight FeCe2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.61 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ce, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.92 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.46 Å.