cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705422
title: Materials Data on ThUP4H4(CO8)2 by Materials Project

description: UThP4H4(CO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.64 Å. C is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom.
DOI: 10.17188/1705423
title: Materials Data on Lu2FeC4 by Materials Project

description: Lu2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Lu–C bond distances ranging from 2.32–2.58 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CLu5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Fe–C bond lengths are 1.90 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Lu3+ and one C2- atom to form distorted CLu5C octahedra that share corners with six equivalent CLu5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CLu5C octahedra. The corner-sharing octahedra tilt angles range from 7–53°. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Lu3+, two equivalent Fe2+, and one C2- atom.
DOI: 10.17188/1705424
title: Materials Data on Co2RuN3 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: 10.17188/1705425
title: Materials Data on Ce4Mg7Ge6 by Materials Project

description: Mg7Ce4Ge6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.72–2.98 Å. In the second Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two equivalent CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with two equivalent CeGe6 octahedra, and an edgeedge with one MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mg–Ge bond distances ranging from 2.80–2.88 Å. In the third Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with three equivalent CeGe6 octahedra, corners with six MgGe4 tetrahedra, and edges with three equivalent CeGe6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Mg–Ge bond distances ranging from 2.67–2.94 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.97 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ge atoms. There are two shorter (3.17 Å) and three longer (3.21 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to six Ge atoms to form distorted CeGe6 octahedra that share corners with five MgGe4 tetrahedra, edges with four equivalent CeGe6 octahedra, and edges with five MgGe4 tetrahedra. There are a spread of Ce–Ge bond distances ranging from 3.14–3.38 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Ce atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three equivalent Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Ce atoms.
DOI: 10.17188/1705426
title: Materials Data on Ti4S3N2 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: 10.17188/1705427
title: Materials Data on YAlN2 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: 10.17188/1705428
title: Materials Data on LiMn(PO4)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: 10.17188/1705430
title: Materials Data on K2H3OsN2O7 by Materials Project

description: (K2OsN2O7)2(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one K2OsN2O7 framework. In the K2OsN2O7 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. Os7+ is bonded to four O2- atoms to form distorted edge-sharing OsO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.77–1.97 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Os7+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os7+ atom.
DOI: 10.17188/1705431
title: Materials Data on ErBiPd by Materials Project

description: ErPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to six equivalent Pd and four equivalent Bi atoms. All Er–Pd bond lengths are 3.43 Å. All Er–Bi bond lengths are 2.97 Å. Pd is bonded in a distorted q6 geometry to six equivalent Er and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.97 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pd atoms.
DOI: 10.17188/1705432
title: Materials Data on BaV2O7 by Materials Project

description: BaV2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the second V site, V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the second O site, O is bonded in a single-bond geometry to one Ba atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one V atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one V atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one V atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one V atom.
DOI: 10.17188/1705433
title: Materials Data on CsPr6FeI10 by Materials Project

description: CsPr6FeI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.35 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five I atoms. The Pr–Fe bond length is 2.63 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.70 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. The Pr–Fe bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.59 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.53 Å. Fe is bonded to six Pr atoms to form FePr6 octahedra that share a cornercorner with one ICsPr3 tetrahedra and an edgeedge with one ICsPr3 tetrahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Pr atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Pr atoms. In the fifth I site, I is bonded to one Cs and three Pr atoms to form distorted ICsPr3 tetrahedra that share a cornercorner with one FePr6 octahedra and an edgeedge with one FePr6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth I site, I is bonded in a 3-coordinate geometry to three Pr atoms.
DOI: 10.17188/1705434
title: Materials Data on K2LiPrBr6 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: 10.17188/1705435
title: Materials Data on Na4MnO3 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: 10.17188/1705436
title: Materials Data on V2Cu3H2O9 by Materials Project

description: Cu3(OH)2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four dihydrogen molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.57 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.89 Å) and four longer (2.09 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.
DOI: 10.17188/1705437
title: Materials Data on LaPr(CoP)4 by Materials Project

description: PrLa(CoP)4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.11 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.14 Å. Co+1.50+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.22 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1705438
title: Materials Data on Dy4CdIr by Materials Project

description: Dy4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Dy–Ir bond lengths are 2.83 Å. All Dy–Cd bond lengths are 3.44 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Dy–Ir bond lengths are 2.82 Å. Both Dy–Cd bond lengths are 3.50 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Dy–Ir bond lengths are 3.49 Å. Both Dy–Cd bond lengths are 3.27 Å. Ir is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.
DOI: 10.17188/1705439
title: Materials Data on NaMgH2C3O7 by Materials Project

description: NaMgC3H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.84 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one C3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one C3+ atom.
DOI: 10.17188/1705441
title: Materials Data on Sb4(TeSe)3 by Materials Project

description: Sb4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to one Te2- and five Se2- atoms to form SbTeSe5 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Sb–Te bond length is 3.05 Å. There are a spread of Sb–Se bond distances ranging from 2.86–3.02 Å. In the second Sb3+ site, Sb3+ is bonded to two equivalent Te2- and four Se2- atoms to form SbTe2Se4 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. Both Sb–Te bond lengths are 3.00 Å. There are a spread of Sb–Se bond distances ranging from 2.79–3.05 Å. In the third Sb3+ site, Sb3+ is bonded to three Te2- and three Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent SbTe2Se4 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.99 Å) and two longer (3.01 Å) Sb–Te bond lengths. There are two shorter (3.03 Å) and one longer (3.04 Å) Sb–Se bond lengths. In the fourth Sb3+ site, Sb3+ is bonded to three Te2- and three Se2- atoms to form a mixture of edge and corner-sharing SbTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.00 Å) and one longer (3.01 Å) Sb–Te bond lengths. There are one shorter (3.03 Å) and two longer (3.07 Å) Sb–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb3+ and one Te2- atom. The Te–Te bond length is 3.78 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Se2- atom. The Te–Se bond length is 4.00 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sb3+, one Te2-, and two equivalent Se2- atoms. Both Te–Se bond lengths are 4.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the second Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ and three Te2- atoms.
DOI: 10.17188/1705443
title: Materials Data on CaSmAl4 by Materials Project

description: CaSmAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Al atoms. All Ca–Sm bond lengths are 3.46 Å. All Ca–Al bond lengths are 3.31 Å. Sm is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Al atoms. All Sm–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Ca, three equivalent Sm, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlCa3Sm3Al6 cuboctahedra. All Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1705444
title: Materials Data on Li2FeCo3O8 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: 10.17188/1705446
title: Materials Data on Li5MnCr3O8 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: 10.17188/1705449
title: Materials Data on MgCoO3 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: 10.17188/1705452
title: Materials Data on Cr3Mo by Materials Project

description: MoCr3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mo is bonded in a 8-coordinate geometry to four equivalent Cr atoms. All Mo–Cr bond lengths are 2.63 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to two equivalent Mo and two equivalent Cr atoms. Both Cr–Cr bond lengths are 2.43 Å. In the second Cr site, Cr is bonded in a distorted body-centered cubic geometry to eight Cr atoms. All Cr–Cr bond lengths are 2.57 Å.