cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732922
title: Materials Data on CaAsH5(WO2)2 by Materials Project

description: CaAsH5(WO2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Ca–H bond length is 2.48 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to four H1+ and one O2- atom to form distorted WH4O trigonal bipyramids that share a cornercorner with one AsO4 tetrahedra, corners with two equivalent WH4O trigonal bipyramids, and corners with three equivalent WH4 trigonal pyramids. There are a spread of W–H bond distances ranging from 1.81–2.03 Å. The W–O bond length is 2.23 Å. In the second W2+ site, W2+ is bonded to four H1+ atoms to form distorted WH4 trigonal pyramids that share corners with three equivalent WH4O trigonal bipyramids and corners with two equivalent WH4 trigonal pyramids. There are a spread of W–H bond distances ranging from 1.87–2.33 Å. As3- is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one WH4O trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are five 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 water-like geometry to one Ca2+ and one W2+ atom. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two equivalent W2+ atoms. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two W2+ atoms. In the fifth H1+ site, H1+ is bonded in a distorted trigonal planar geometry to three W2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one As3-, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As3- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As3- atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W2+, and one As3- atom.
DOI: 10.17188/1732923
title: Materials Data on AgH4C2S2N3 by Materials Project

description: AgC2N3H4S2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AgC2N3H4S2 ribbons oriented in the (1, 0, 0) direction. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.77 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.
DOI: 10.17188/1732924
title: Materials Data on K3As2O11 by Materials Project

description: K3As2O11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.70–3.36 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.55–3.24 Å. In the third K site, K is bonded in a 2-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.58–3.30 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form edge-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.65–1.85 Å. In the second As site, As is bonded to four O atoms to form distorted edge-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.66–1.87 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one As atom. In the second O site, O is bonded in a 2-coordinate geometry to two K and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to two K and two As atoms. In the fifth O site, O is bonded in a T-shaped geometry to three K atoms. In the sixth O site, O is bonded in a distorted L-shaped geometry to two K and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two K and two As atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.25 Å. In the ninth O site, O is bonded in a single-bond geometry to one K and one As atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two K and one As atom.
DOI: 10.17188/1732925
title: Materials Data on LuMgMnS4 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: 10.17188/1732926
title: Materials Data on P2N2O5 by Materials Project

description: P2N2O3O2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two P2N2O3 clusters. In each P2N2O3 cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to two N and two O2- atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. Both P–O bond lengths are 1.52 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to two N and two O2- atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) P–N bond length. Both P–O bond lengths are 1.52 Å. In the third P5+ site, P5+ is bonded in a trigonal planar geometry to two N and one O2- atom. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. The P–O bond length is 1.46 Å. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to two N and one O2- atom. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. The P–O bond length is 1.46 Å. There are four inequivalent N sites. In the first N site, N is bonded in a linear geometry to two P5+ atoms. In the second N site, N is bonded in a linear geometry to two P5+ atoms. In the third N site, N is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N site, N is bonded in a bent 150 degrees geometry to two P5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1732927
title: Materials Data on Er2Co3Si5 by Materials Project

description: Er2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.81–3.07 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.56 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.24–2.31 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Er3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.48 Å) and two longer (2.76 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Er3+, three Co2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1732928
title: Materials Data on Mn3CrTe4 by Materials Project

description: CrMn3Te4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent MnTe6 octahedra, edges with six equivalent CrTe6 octahedra, and faces with two equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Te bond lengths are 2.85 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing MnTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–Te bond lengths are 2.87 Å. In the second Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent CrTe6 octahedra, corners with six equivalent MnTe6 octahedra, edges with six equivalent MnTe6 octahedra, a faceface with one CrTe6 octahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.82 Å) and three longer (2.91 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cr2+ and three equivalent Mn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Mn2+ atoms.
DOI: 10.17188/1732929
title: Materials Data on NdGa4Co9 by Materials Project

description: NdCo9Ga4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to sixteen Co and eight equivalent Ga atoms. There are eight shorter (3.34 Å) and eight longer (3.36 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 3.27 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to eight Co and four equivalent Ga atoms. There are four shorter (2.41 Å) and four longer (2.46 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.51 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, six Co, and four equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.72 Å. There are two shorter (2.55 Å) and two longer (2.62 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, six Co, and four equivalent Ga atoms. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.40–2.47 Å. Ga is bonded in a 11-coordinate geometry to two equivalent Nd and nine Co atoms.
DOI: 10.17188/1732930
title: Materials Data on TiGaAu2 by Materials Project

description: TiAu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiAu2Ga ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Au atoms. Both Ti–Au bond lengths are 2.62 Å. Au is bonded in a linear geometry to one Ti and one Ga atom. The Au–Ga bond length is 2.53 Å. Ga is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1732931
title: Materials Data on Li2TiCrO4 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: 10.17188/1732932
title: Materials Data on LaCe(CuSi)4 by Materials Project

description: CeLa(CuSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.14 Å. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.15 Å. Cu+2.25+ is bonded to four Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CeSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with two equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Cu+2.25+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+2.25+, and one Si4- atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1732933
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. All Mn–O bond lengths are 1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to four Li1+ and two Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1732934
title: Materials Data on FeSiO3 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: 10.17188/1732936
title: Materials Data on CrSi2P2C12(NCl)2 by Materials Project

description: CrSi2C12P2(NCl)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Cr6+ is bonded in a square co-planar geometry to two equivalent N3- and two equivalent Cl1- atoms. Both Cr–N bond lengths are 2.25 Å. Both Cr–Cl bond lengths are 2.28 Å. Si4+ is bonded in a 1-coordinate geometry to three C+1.33- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.88–2.01 Å. The Si–N bond length is 1.69 Å. There are six inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to one Si4+, one C+1.33-, and one P5+ atom. The C–C bond length is 1.40 Å. The C–P bond length is 1.74 Å. In the second C+1.33- site, C+1.33- is bonded in a distorted linear geometry to one C+1.33- and one P5+ atom. The C–C bond length is 1.24 Å. The C–P bond length is 1.72 Å. In the third C+1.33- site, C+1.33- is bonded in a linear geometry to two C+1.33- atoms. There is one shorter (1.24 Å) and one longer (1.33 Å) C–C bond length. In the fourth C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to one Si4+ and two C+1.33- atoms. The C–C bond length is 1.30 Å. In the fifth C+1.33- site, C+1.33- is bonded in a linear geometry to two C+1.33- atoms. In the sixth C+1.33- site, C+1.33- is bonded in a 1-coordinate geometry to one Si4+ and one C+1.33- atom. P5+ is bonded in a trigonal non-coplanar geometry to two C+1.33- and one N3- atom. The P–N bond length is 1.60 Å. N3- is bonded in a 2-coordinate geometry to one Cr6+, one Si4+, and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1732937
title: Materials Data on LiCoPO4 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: 10.17188/1732938
title: Materials Data on Sc7CoCl12 by Materials Project

description: Sc7CoCl12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to one Co and five Cl atoms to form a mixture of edge and corner-sharing ScCoCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Sc–Co bond length is 2.40 Å. There are a spread of Sc–Cl bond distances ranging from 2.57–2.82 Å. In the second Sc site, Sc is bonded to six equivalent Cl atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.51 Å. Co is bonded in an octahedral geometry to six equivalent Sc atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in a T-shaped geometry to three equivalent Sc atoms.
DOI: 10.17188/1732939
title: Materials Data on NaCu3O2 by Materials Project

description: NaCu3O2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form distorted edge-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.31 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.90 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Cu1+ atoms.
DOI: 10.17188/1732940
title: Materials Data on NaLi5Fe2P2(CO7)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: 10.17188/1732941
title: Materials Data on Nb5Cr(B2Ru5)2 by Materials Project

description: Nb5Cr(Ru5B2)2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.68–2.92 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.68–2.92 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.68–2.92 Å. In the fourth Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.65 Å. Cr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Cr–Ru bond lengths are 2.59 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Nb, two equivalent Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Nb and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. Both B–Ru bond lengths are 2.18 Å. In the second B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) B–Ru bond lengths.