cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698708
title: Materials Data on FePH2NO4F by Materials Project

description: Fe2P2N(O4F)2NH4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one Fe2P2N(O4F)2 framework. In the Fe2P2N(O4F)2 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There is one shorter (1.97 Å) and one longer (2.00 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.34 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.51–1.74 Å. N1- is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one N1- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms.
DOI: 10.17188/1698709
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: 10.17188/1698710
title: Materials Data on Pr2MgIrO6 by Materials Project

description: Pr2MgIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.78 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ir–O bond distances ranging from 2.03–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Pr3+, and one Ir4+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Pr3+, and one Ir4+ atom to form distorted corner-sharing OPr2MgIr tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Pr3+, and one Ir4+ atom.
DOI: 10.5281/zenodo.4487272
title: Articles citing HIMF as marker for alternatively activated macrophages

description: These articles offer good evidence that HIMF is a marker for alternatively activated macrophages.
DOI: 10.5281/zenodo.4487271
title: Articles citing HIMF as marker for alternatively activated macrophages

description: These articles offer good evidence that HIMF is a marker for alternatively activated macrophages.
DOI: 10.17188/1698711
title: Materials Data on Na3Sc2(MoO4)3 by Materials Project

description: Na3Sc2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.38–2.44 Å. In the second 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 2.37–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Mo–O bond lengths are 1.87 Å. In the second Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mo–O bond distances ranging from 1.78–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sc3+, and one Mo5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and one Mo5+ atom to form a mixture of distorted edge and corner-sharing ONa2ScMo tetrahedra.
DOI: 10.17188/1698712
title: Materials Data on LiV2(PO3)5 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: 10.17188/1698714
title: Materials Data on Li4Nb3Cr2Fe3O16 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: 10.17188/1698715
title: Materials Data on Ce3Os by Materials Project

description: Ce3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ce3Os sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to two equivalent Os atoms. There are one shorter (2.83 Å) and one longer (2.88 Å) Ce–Os bond lengths. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.74 Å) and one longer (2.89 Å) Ce–Os bond lengths. Os is bonded in a 6-coordinate geometry to six Ce atoms.
DOI: 10.17188/1698716
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1698717
title: Materials Data on Sr2ZrTiO6 by Materials Project

description: SrTiO3(SrZrO3) crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–3.09 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Zr–O bond lengths are 2.11 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom.
DOI: 10.17188/1698718
title: Materials Data on Cs2Cu2Sb2Se5 by Materials Project

description: Cs2Cu2Sb2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–3.99 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SbSe4 trigonal pyramids, edges with two CuSe4 tetrahedra, and an edgeedge with one SbSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.44–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, a cornercorner with one SbSe4 trigonal pyramid, edges with two CuSe4 tetrahedra, and an edgeedge with one SbSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.42–2.67 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.69 Å. In the second Sb3+ site, Sb3+ is bonded to four Se2- atoms to form distorted SbSe4 trigonal pyramids that share corners with three CuSe4 tetrahedra and edges with two CuSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.64–3.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Cu1+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Cu1+, and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to four Cs1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom.
DOI: 10.17188/1698719
title: Materials Data on Sc2PdRh by Materials Project

description: Sc2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pd atoms. All Sc–Rh bond lengths are 2.84 Å. All Sc–Pd bond lengths are 2.84 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1698720
title: Materials Data on MgTiMo(PO4)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: 10.17188/1698721
title: Materials Data on MnHC4N3O5 by Materials Project

description: MnC4N3HO5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Mn2+ is bonded to two N3- and four O2- atoms to form distorted edge-sharing MnN2O4 octahedra. There are one shorter (2.12 Å) and one longer (2.35 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 1.87–2.21 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Mn2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Mn2+ and two C4+ atoms. H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C4+ atom.
DOI: 10.17188/1698722
title: Materials Data on BaTb2(MoO4)4 by Materials Project

description: BaTb2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.19 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.47 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Tb3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Tb3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom.
DOI: 10.17188/1698723
title: Materials Data on Ti2MnO4 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: 10.17188/1698724
title: Materials Data on MgHg6(N3O13)2 by Materials Project

description: MgO6(Hg3O)2(NO3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one magnesium;dihydroxide;tetrahydrate molecule, six nitric acid molecules, and two Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the third Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. O is bonded in a trigonal planar geometry to three Hg atoms.
DOI: 10.17188/1698725
title: Materials Data on Sm3Sc2(FeO4)3 by Materials Project

description: Sm3Sc2(FeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.52 Å) Sm–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent FeO4 tetrahedra. All Sc–O bond lengths are 2.12 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 1.90 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+, one Sc3+, and one Fe3+ atom.
DOI: 10.17188/1698726
title: Materials Data on Nd3Pa by Materials Project

description: PaNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pa is bonded to twelve Nd atoms to form PaNd12 cuboctahedra that share corners with four equivalent PaNd12 cuboctahedra, corners with eight equivalent NdNd8Pa4 cuboctahedra, edges with eight equivalent PaNd12 cuboctahedra, edges with sixteen equivalent NdNd8Pa4 cuboctahedra, faces with four equivalent PaNd12 cuboctahedra, and faces with fourteen NdNd8Pa4 cuboctahedra. There are four shorter (3.54 Å) and eight longer (3.57 Å) Pa–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Pa and eight Nd atoms to form NdNd8Pa4 cuboctahedra that share corners with twelve equivalent NdNd8Pa4 cuboctahedra, edges with eight equivalent PaNd12 cuboctahedra, edges with sixteen NdNd8Pa4 cuboctahedra, faces with four equivalent PaNd12 cuboctahedra, and faces with fourteen NdNd8Pa4 cuboctahedra. There are four shorter (3.54 Å) and four longer (3.57 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Pa and eight equivalent Nd atoms to form distorted NdNd8Pa4 cuboctahedra that share corners with four equivalent NdNd8Pa4 cuboctahedra, corners with eight equivalent PaNd12 cuboctahedra, edges with twenty-four NdNd8Pa4 cuboctahedra, faces with six equivalent PaNd12 cuboctahedra, and faces with twelve NdNd8Pa4 cuboctahedra.
DOI: 10.17188/1698727
title: Materials Data on CsBr2F7 by Materials Project

description: CsBr2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.33 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.84–2.15 Å. In the second Br site, Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.83–2.16 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the second F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Br atom. In the third F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Br atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to one Cs and two Br atoms. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Br atom.
DOI: 10.17188/1698728
title: Materials Data on CsEuCl3 by Materials Project

description: CsEuCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.90 Å. Eu2+ is bonded to six Cl1- atoms to form corner-sharing EuCl6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.87 Å) and four longer (2.92 Å) Eu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Eu2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two equivalent Eu2+ atoms to form distorted corner-sharing ClCs2Eu2 tetrahedra.
DOI: 10.17188/1698729
title: Materials Data on Ca2Al25Cr by Materials Project

description: (Ca)2CrAl24Al crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight aluminum molecules, sixteen calcium molecules, and one CrAl24 framework. In the CrAl24 framework, Cr is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Cr–Al bond lengths are 3.11 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.04 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Cr and seven Al atoms. There are one shorter (2.62 Å) and two longer (2.68 Å) Al–Al bond lengths.