cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675935
title: Materials Data on Mn3Fe2SiC by Materials Project

description: Mn3Fe2SiC crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.58 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Mn–C bond lengths. In the second Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. The Mn–Mn bond length is 2.59 Å. There are a spread of Mn–Si bond distances ranging from 2.52–2.70 Å. The Mn–C bond length is 2.00 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to four Mn, two equivalent Fe, two equivalent Si, and two C atoms. Both Mn–Mn bond lengths are 2.53 Å. Both Mn–Fe bond lengths are 2.49 Å. Both Mn–Si bond lengths are 2.48 Å. There are one shorter (2.57 Å) and one longer (2.70 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. There are a spread of Mn–Si bond distances ranging from 2.53–2.68 Å. The Mn–C bond length is 2.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Mn, two equivalent Si, and two C atoms. There are one shorter (2.26 Å) and one longer (2.44 Å) Fe–Si bond lengths. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.33 Å. Both Fe–C bond lengths are 1.98 Å. Si is bonded to eight Mn and four Fe atoms to form a mixture of corner, edge, and face-sharing SiMn8Fe4 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four Mn and four Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to four Mn and four Fe atoms.
DOI: 10.17188/1675936
title: Materials Data on Rb2MnCuF6 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: 10.17188/1675937
title: Materials Data on Na2FeO3 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: 10.17188/1675938
title: Materials Data on Ca2ZnGe by Materials Project

description: Ca2ZnGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2ZnGe ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Zn and one Ge atom. The Ca–Zn bond length is 3.23 Å. The Ca–Ge bond length is 2.81 Å. Zn is bonded in a linear geometry to two equivalent Ca atoms. Ge is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1675939
title: Materials Data on CdH3Cl3O by Materials Project

description: CdH3OCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CdH3OCl3 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.04 Å. The H–Cl bond length is 1.90 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1675940
title: Materials Data on CeMg14Fe by Materials Project

description: Mg14CeFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Fe2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.39 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.32 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, two equivalent Ce, and one Fe atom. There are two shorter (3.02 Å) and two longer (3.38 Å) Mg–Mg bond lengths. There are one shorter (3.24 Å) and one longer (3.27 Å) Mg–Ce bond lengths. The Mg–Fe bond length is 2.92 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 2.93–3.45 Å. The Mg–Ce bond length is 3.25 Å. The Mg–Fe bond length is 3.13 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Fe atom. Both Mg–Mg bond lengths are 3.03 Å. The Mg–Fe bond length is 2.79 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. The Mg–Ce bond length is 3.23 Å. Ce is bonded to ten Mg and two equivalent Fe atoms to form distorted CeMg10Fe2 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent CeMg10Fe2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. Both Ce–Fe bond lengths are 2.97 Å. Fe is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.
DOI: 10.17188/1675942
title: Materials Data on CaMnF6 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: 10.17188/1675945
title: Materials Data on Nd2Fe14Si3 by Materials Project

description: Nd2Fe14Si3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.29 Å. There are one shorter (3.09 Å) and one longer (3.37 Å) Nd–Si bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. Both Fe–Si bond lengths are 2.64 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.94 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Si atom to form FeNd3Fe8Si cuboctahedra that share corners with fourteen FeNd2Fe8Si2 cuboctahedra, edges with seven FeNd3Fe8Si cuboctahedra, and faces with thirteen FeNd2Fe8Si2 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.51 Å. In the fourth Fe site, Fe is bonded to three equivalent Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.56 Å) Fe–Fe bond lengths. There are one shorter (2.39 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with fourteen FeNd2Fe8Si2 cuboctahedra, edges with eight FeNd3Fe8Si cuboctahedra, and faces with ten FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Nd, eleven Fe, and two Si atoms. There are one shorter (2.50 Å) and one longer (2.79 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms.
DOI: 10.17188/1675946
title: Materials Data on In2(WO4)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: 10.17188/1675947
title: Materials Data on CoS2(NO7)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: 10.17188/1675948
title: Materials Data on TeO3 by Materials Project

description: TeO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two TeO ribbons oriented in the (0, 0, 1) direction. In each TeO ribbon, Te6+ is bonded in a linear geometry to two equivalent O2- atoms. Both Te–O bond lengths are 2.12 Å. O2- is bonded in an L-shaped geometry to two equivalent Te6+ atoms.
DOI: 10.17188/1675950
title: Materials Data on MgZr2H10(S3O14)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: 10.17188/1675951
title: Materials Data on YTmTe2 by Materials Project

description: TmYTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to six Te atoms to form TmTe6 octahedra that share corners with six equivalent TmTe6 octahedra, edges with four equivalent TmTe6 octahedra, and edges with eight equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.07 Å) Tm–Te bond lengths. Y is bonded to six Te atoms to form YTe6 octahedra that share corners with six equivalent YTe6 octahedra, edges with four equivalent YTe6 octahedra, and edges with eight equivalent TmTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.07 Å) Y–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Tm and four equivalent Y atoms to form a mixture of edge and corner-sharing TeY4Tm2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to four equivalent Tm and two equivalent Y atoms to form TeY2Tm4 octahedra that share corners with six equivalent TeY2Tm4 octahedra and edges with twelve TeY4Tm2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1675952
title: Materials Data on Ba2Cu(SBr)2 by Materials Project

description: Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Br1- atoms. All Ba–S bond lengths are 3.19 Å. There are four shorter (3.50 Å) and one longer (3.53 Å) Ba–Br bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form distorted corner-sharing CuS4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.35 Å. Both Cu–Br bond lengths are 3.29 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom.
DOI: 10.17188/1675953
title: Materials Data on K2Fe2P2O7F2 by Materials Project

description: K2Fe2P2O7F2 is Esseneite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.21 Å. There are one shorter (2.59 Å) and one longer (2.68 Å) K–F bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent FeO4F2 octahedra. There are two shorter (2.19 Å) and two longer (2.27 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.01 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent FeO4F2 octahedra. There are two shorter (2.14 Å) and two longer (2.18 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Fe2+, and one P5+ atom. F1- is bonded to two equivalent K1+ and two Fe2+ atoms to form distorted corner-sharing FK2Fe2 tetrahedra.
DOI: 10.17188/1675954
title: Materials Data on Na3Tl4 by Materials Project

description: Na3Tl4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to four Tl atoms to form distorted NaTl4 tetrahedra that share corners with three equivalent TlNa4Tl3 tetrahedra and corners with nine NaTl4 tetrahedra. There are three shorter (3.29 Å) and one longer (3.36 Å) Na–Tl bond lengths. In the second Na site, Na is bonded to seven Tl atoms to form distorted NaTl7 tetrahedra that share corners with three equivalent NaTl4 tetrahedra, corners with three equivalent TlNa4Tl3 tetrahedra, edges with three equivalent TlNa4Tl3 tetrahedra, and edges with six equivalent NaTl7 tetrahedra. There are a spread of Na–Tl bond distances ranging from 3.22–3.77 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to seven Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.21–3.66 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded to four Na and three equivalent Tl atoms to form distorted TlNa4Tl3 tetrahedra that share corners with six NaTl4 tetrahedra, edges with three equivalent NaTl7 tetrahedra, and edges with six equivalent TlNa4Tl3 tetrahedra. All Tl–Tl bond lengths are 3.36 Å. In the second Tl site, Tl is bonded in a 4-coordinate geometry to four Na and one Tl atom. The Tl–Tl bond length is 3.17 Å. In the third Tl site, Tl is bonded in a 11-coordinate geometry to seven Na and four Tl atoms. In the fourth Tl site, Tl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Na atoms.
DOI: 10.17188/1675956
title: Materials Data on Mg2CrFe3S8 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: 10.17188/1675957
title: Materials Data on MnV2Ru by Materials Project

description: V2MnRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2MnRu ribbons oriented in the (0, 1, 0) direction. V is bonded in a linear geometry to one Mn and one Ru atom. The V–Mn bond length is 2.92 Å. The V–Ru bond length is 2.13 Å. Mn is bonded in a linear geometry to two equivalent V atoms. Ru is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1675958
title: Materials Data on Na2Cr3O9 by Materials Project

description: Na2Cr3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.77 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.48–2.52 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cr–O bond distances ranging from 1.87–2.02 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. In the third Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Cr–O bond distances ranging from 1.62–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Cr+5.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Cr+5.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Cr+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Cr+5.33+ atom.
DOI: 10.17188/1675960
title: Materials Data on LiTl6Si2O7 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: 10.17188/1675962
title: Materials Data on Li(WO3)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: 10.17188/1675963
title: Materials Data on In3Hg by Materials Project

description: HgIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded in a distorted hexagonal planar geometry to twelve equivalent In atoms. There are six shorter (3.29 Å) and six longer (3.49 Å) Hg–In bond lengths. In is bonded to four equivalent Hg and eight equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing InIn8Hg4 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.50 Å.
DOI: 10.17188/1675964
title: Materials Data on ThAlPd by Materials Project

description: ThPdAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.04 Å) and one longer (3.07 Å) Th–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Pd–Al bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Pd–Al bond lengths are 2.88 Å. Al is bonded in a 4-coordinate geometry to four Pd atoms.
DOI: 10.17188/1675965
title: Materials Data on BeInPt2 by Materials Project

description: BePt2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BePt2In ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.05 Å. Pt2- is bonded in a linear geometry to one Be2+ and one In2+ atom. The Pt–In bond length is 2.58 Å. In2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1675966
title: Materials Data on Zr10CrSb5 by Materials Project

description: Zr10CrSb5 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Cr and five Sb atoms. The Zr–Cr bond length is 2.87 Å. There are a spread of Zr–Sb bond distances ranging from 2.94–3.32 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Zr and four equivalent Sb atoms. Both Zr–Zr bond lengths are 2.79 Å. All Zr–Sb bond lengths are 2.94 Å. Cr is bonded in a distorted q6 geometry to eight equivalent Zr and two equivalent Sb atoms. Both Cr–Sb bond lengths are 2.79 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Zr atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to eight equivalent Zr and two equivalent Cr atoms.