cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651821
title: Materials Data on SrCa by Materials Project

description: SrCa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Ca atoms to form SrSr6Ca6 cuboctahedra that share corners with eighteen equivalent SrSr6Ca6 cuboctahedra, edges with six equivalent SrSr6Ca6 cuboctahedra, edges with twelve equivalent CaSr6Ca6 cuboctahedra, faces with eight equivalent SrSr6Ca6 cuboctahedra, and faces with twelve equivalent CaSr6Ca6 cuboctahedra. All Sr–Sr bond lengths are 4.12 Å. All Sr–Ca bond lengths are 4.06 Å. Ca is bonded to six equivalent Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with eighteen equivalent CaSr6Ca6 cuboctahedra, edges with six equivalent CaSr6Ca6 cuboctahedra, edges with twelve equivalent SrSr6Ca6 cuboctahedra, faces with eight equivalent CaSr6Ca6 cuboctahedra, and faces with twelve equivalent SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.12 Å.
DOI: 10.17188/1651822
title: Materials Data on SrLiU2O6 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: 10.17188/1651824
title: Materials Data on LiVOF2 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: 10.17188/1651825
title: Materials Data on NdSiOs2C by Materials Project

description: NdOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Nd–C bond lengths are 2.74 Å. Os+1.50- is bonded in a 1-coordinate geometry to three equivalent Si4+ and one C4- atom. All Os–Si bond lengths are 2.52 Å. The Os–C bond length is 1.90 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os+1.50- atoms. C4- is bonded to four equivalent Nd3+ and two equivalent Os+1.50- atoms to form a mixture of edge and corner-sharing CNd4Os2 octahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1651826
title: Materials Data on Li2MnP2O7 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: 10.17188/1651827
title: Materials Data on HoMnSn2 by Materials Project

description: HoMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.08–3.34 Å. In the second Ho site, Ho is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing HoSn7 pentagonal bipyramids. There are a spread of Ho–Sn bond distances ranging from 3.04–3.30 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.89 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.80–2.87 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Ho and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Ho and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ho and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Ho and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Ho, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.
DOI: 10.17188/1651828
title: Materials Data on RbAlSi3O8 by Materials Project

description: RbAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.33 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1651829
title: Materials Data on Co2Cu3(CN)12 by Materials Project

description: Cu(CoCu(CN)6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one copper molecule and one CoCu(CN)6 sheet oriented in the (0, 0, 1) direction. In the CoCu(CN)6 sheet, Co+1.50+ is bonded in a distorted octahedral geometry to five C+2.50+ atoms. There is four shorter (1.86 Å) and one longer (1.87 Å) Co–C bond length. Cu1+ is bonded in an octahedral geometry to six N3- atoms. There are five shorter (2.02 Å) and one longer (2.09 Å) Cu–N bond lengths. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Co+1.50+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Co+1.50+ and one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+2.50+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+2.50+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+2.50+ atom.
DOI: 10.17188/1651830
title: Materials Data on NaAsW2O9 by Materials Project

description: NaW2AsO9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 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 WO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of W–O bond distances ranging from 1.75–2.22 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of W–O bond distances ranging from 1.76–2.17 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one W6+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one W6+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one As5+ atom.
DOI: 10.17188/1651832
title: Materials Data on Li3Ni3(PO4)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: 10.17188/1651833
title: Materials Data on Cs2AgSbBr6 by Materials Project

description: Cs2AgSbBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All Cs–Br bond lengths are 4.02 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.86 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.83 Å. Br1- is bonded to four equivalent Cs1+, one Ag1+, and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs4AgSb octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1651834
title: Materials Data on SrZnAsF by Materials Project

description: SrFZnAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Sr–As bond lengths are 3.35 Å. All Sr–F bond lengths are 2.51 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Zn2+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra.
DOI: 10.17188/1651835
title: Materials Data on Dy6Mg(GeS7)2 by Materials Project

description: MgDy6(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.56 Å) and three longer (2.61 Å) Mg–S bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.32 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.24 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Dy3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and four Dy3+ atoms. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge4+ atom.
DOI: 10.17188/1651836
title: Materials Data on Tb11Sn10 by Materials Project

description: Sn10Tb11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to seven Sn atoms to form a mixture of distorted edge, corner, and face-sharing TbSn7 pentagonal bipyramids. There are a spread of Tb–Sn bond distances ranging from 3.09–3.47 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tb–Sn bond distances ranging from 2.95–3.61 Å. In the third Tb site, Tb is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.43–3.87 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.09–3.29 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Tb atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Tb and four Sn atoms. There are two shorter (3.03 Å) and two longer (3.29 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Tb atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Tb and two Sn atoms. The Sn–Sn bond length is 2.92 Å.
DOI: 10.17188/1651837
title: Materials Data on K2PtC4(N2Cl)2 by Materials Project

description: K2PtC4(N2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent Cl1- atoms. There are a spread of K–N bond distances ranging from 2.87–3.37 Å. There are one shorter (3.41 Å) and one longer (3.42 Å) K–Cl bond lengths. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Cl1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–Cl bond lengths are 2.37 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+3.50+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Pt2- atom.
DOI: 10.17188/1651838
title: Materials Data on Ce3Co8Si by Materials Project

description: Ce3Co8Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce and eighteen Co atoms. There are six shorter (2.92 Å) and twelve longer (3.17 Å) Ce–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Ce, six Co, and one Si atom to form distorted CoCe5Co6Si cuboctahedra that share corners with two equivalent SiCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Co6Si cuboctahedra, edges with eight equivalent CoCe5Co6Si cuboctahedra, faces with three equivalent SiCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.53 Å. The Co–Si bond length is 2.43 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. Si is bonded to six Ce and six equivalent Co atoms to form SiCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Co6Si cuboctahedra, edges with six equivalent SiCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co6Si cuboctahedra.
DOI: 10.17188/1651839
title: Materials Data on HgAu4 by Materials Project

description: Au4Hg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded to nine Au+0.50- and three equivalent Hg2+ atoms to form a mixture of distorted edge, corner, and face-sharing AuHg3Au9 cuboctahedra. There are three shorter (2.90 Å) and six longer (3.06 Å) Au–Au bond lengths. All Au–Hg bond lengths are 3.03 Å. In the second Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are three shorter (2.89 Å) and six longer (3.06 Å) Au–Au bond lengths. In the third Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are three shorter (2.90 Å) and six longer (3.06 Å) Au–Au bond lengths. In the fourth Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.89–3.06 Å. In the fifth Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.89–3.06 Å. Hg2+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.50- atoms.
DOI: 10.17188/1651840
title: Materials Data on Fe11MoC4 by Materials Project

description: MoFe11C4 is Cementite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to eleven Fe and three C atoms. There are a spread of Mo–Fe bond distances ranging from 2.55–2.70 Å. There are a spread of Mo–C bond distances ranging from 2.17–2.42 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent Mo and two C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Mo and two C atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–C bond length. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.99–2.27 Å. In the seventh Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–C bond length. In the eighth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Mo and two C atoms. Both Fe–C bond lengths are 2.06 Å. In the ninth Fe site, Fe is bonded in a distorted water-like geometry to one Mo and two C atoms. There are one shorter (2.00 Å) and one longer (2.05 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a distorted water-like geometry to one Mo and two C atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) Fe–C bond lengths. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There are two shorter (2.00 Å) and one longer (2.26 Å) Fe–C bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to one Mo and six Fe atoms. In the third C site, C is bonded in a 6-coordinate geometry to one Mo and six Fe atoms. In the fourth C site, C is bonded in a 7-coordinate geometry to one Mo and six Fe atoms.