cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726597
title: Materials Data on VB(PbO2)4 by Materials Project

description: VB(PbO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.28 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.90 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms.
DOI: 10.17188/1726598
title: Materials Data on FeP2WO8 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: 10.17188/1726599
title: Materials Data on Ca7VN6 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: 10.17188/1726600
title: Materials Data on Ti2CrIn3O6 by Materials Project

description: Ti2CrIn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.95 Å. Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 2.03 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are two shorter (2.17 Å) and four longer (2.25 Å) In–O bond lengths. In the second In1+ site, In1+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are two shorter (2.19 Å) and four longer (2.24 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti3+ and three In1+ atoms to form a mixture of distorted corner and edge-sharing OTiIn3 tetrahedra. In the second O2- site, O2- is bonded to one Cr3+ and three In1+ atoms to form a mixture of distorted corner and edge-sharing OCrIn3 tetrahedra.
DOI: 10.17188/1726601
title: Materials Data on TiB4Mo by Materials Project

description: B4MoTi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent MoB12 cuboctahedra, faces with two equivalent MoB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.36 Å. Mo2+ is bonded to twelve equivalent B+1.50- atoms to form MoB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent MoB12 cuboctahedra. All Mo–B bond lengths are 2.42 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ti4+, three equivalent Mo2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.76 Å.
DOI: 10.17188/1726602
title: Materials Data on Mn2OF3 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: 10.17188/1726603
title: Materials Data on Al13(CuSe8)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: 10.17188/1726604
title: Materials Data on Li4CrTe(WO6)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: 10.17188/1726605
title: Materials Data on Be4Si2O9 by Materials Project

description: Be4Si2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.66 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Be and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Be atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Be atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two Be and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two equivalent Be and one Si atom.
DOI: 10.17188/1726606
title: Materials Data on Cs5Tc6S8Br7 by Materials Project

description: Cs5Tc6S8Br7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Br1- atoms. There are two shorter (3.82 Å) and two longer (3.88 Å) Cs–S bond lengths. There are a spread of Cs–Br bond distances ranging from 3.42–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent Br1- atoms. All Cs–S bond lengths are 3.70 Å. All Cs–Br bond lengths are 4.03 Å. Tc3+ is bonded to four S2- and one Br1- atom to form edge-sharing TcS4Br square pyramids. There are a spread of Tc–S bond distances ranging from 2.39–2.41 Å. The Tc–Br bond length is 2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three equivalent Tc3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Tc3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Tc3+ atom. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three equivalent Cs1+ atoms.
DOI: 10.17188/1726607
title: Materials Data on LiGd2Tl by Materials Project

description: LiGd2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. All Li–Gd bond lengths are 3.28 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Gd–Tl bond lengths are 3.28 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1726608
title: Materials Data on Gd3BBr3 by Materials Project

description: Gd3BBr3 is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Gd is bonded to two equivalent B and four equivalent Br atoms to form a mixture of corner and edge-sharing GdB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. Both Gd–B bond lengths are 2.63 Å. There are two shorter (2.97 Å) and two longer (3.09 Å) Gd–Br bond lengths. B is bonded to six equivalent Gd atoms to form edge-sharing BGd6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Gd atoms.
DOI: 10.17188/1726609
title: Materials Data on Ho(CoGe)6 by Materials Project

description: Ho(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Co and eight Ge atoms to form distorted HoCo12Ge8 hexagonal bipyramids that share faces with twenty-four equivalent CoHo2Co4Ge6 cuboctahedra and faces with six equivalent HoCo12Ge8 hexagonal bipyramids. All Ho–Co bond lengths are 3.22 Å. There are two shorter (2.71 Å) and six longer (2.94 Å) Ho–Ge bond lengths. Co is bonded to two equivalent Ho, four equivalent Co, and six Ge atoms to form distorted CoHo2Co4Ge6 cuboctahedra that share corners with fourteen equivalent CoHo2Co4Ge6 cuboctahedra, edges with seven equivalent CoHo2Co4Ge6 cuboctahedra, faces with nine equivalent CoHo2Co4Ge6 cuboctahedra, and faces with four equivalent HoCo12Ge8 hexagonal bipyramids. All Co–Co bond lengths are 2.54 Å. There are a spread of Co–Ge bond distances ranging from 2.45–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Ho, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.45 Å.
DOI: 10.17188/1726610
title: Materials Data on SmCo5P3 by Materials Project

description: SmCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.82–2.90 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.22–2.59 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent SmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.32–2.35 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent SmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.18–2.35 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent SmP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Co–P bond lengths. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent SmP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.24 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1726611
title: Materials Data on Dy3Co4Ge13 by Materials Project

description: Dy3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Dy–Co bond lengths are 3.10 Å. There are four shorter (3.08 Å) and eight longer (3.10 Å) Dy–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ge atoms. All Co–Ge bond lengths are 2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Dy, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.98 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1726612
title: Materials Data on Sn(PbN)4 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: 10.17188/1726613
title: Materials Data on Li4WO5 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: 10.17188/1726614
title: Materials Data on Li4CrP2O9 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: 10.17188/1726615
title: Materials Data on LaPrTl2 by Materials Project

description: PrLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.44 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.44 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent La atoms.
DOI: 10.17188/1726616
title: Materials Data on NiGeN2 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: 10.17188/1726617
title: Materials Data on K2TlCoF6 by Materials Project

description: K2CoTlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CoF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.16 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.88 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.57 Å. F1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Co3+, and one Tl1+ atom.
DOI: 10.17188/1726618
title: Materials Data on Li4Mn2Co3Ni3O16 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: 10.17188/1726619
title: Materials Data on RbLiMg(BH4)4 by Materials Project

description: RbLiMg(BH4)4 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two RbLiMg(BH4)4 sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Rb–H bond distances ranging from 2.82–3.02 Å. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.99–2.26 Å. Mg2+ is bonded to eight H+0.50+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 1.99–2.09 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+, one Li1+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to one Rb1+, one Li1+, one Mg2+, and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+, one Li1+, and one B3- atom.
DOI: 10.17188/1726620
title: Materials Data on CaAl6H12(SO7)4 by Materials Project

description: CaAl6H12(SO7)4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CaAl6H12(SO7)4 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are six shorter (2.65 Å) and six longer (2.81 Å) Ca–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two SO4 tetrahedra, and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Al3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1726621
title: Materials Data on Y(Mo3S4)2 by Materials Project

description: Y(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.71 Å) and six longer (3.00 Å) Y–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Y3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1726622
title: Materials Data on Fe3C by Materials Project

description: Fe3C crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Fe3C sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a square co-planar geometry to four equivalent C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.02 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.90 Å. C is bonded to six Fe atoms to form a mixture of edge and corner-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.