cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686719
title: Materials Data on YPdPb by Materials Project

description: YPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.09 Å) and one longer (3.14 Å) Y–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.38 Å) Y–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.92 Å. Pb is bonded in a distorted q6 geometry to six equivalent Y and four Pd atoms.
DOI: 10.17188/1686720
title: Materials Data on Ag3Ru by Materials Project

description: RuAg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ru is bonded to twelve equivalent Ag atoms to form RuAg12 cuboctahedra that share corners with six equivalent RuAg12 cuboctahedra, corners with twelve equivalent AgAg8Ru4 cuboctahedra, edges with eighteen equivalent AgAg8Ru4 cuboctahedra, faces with eight equivalent RuAg12 cuboctahedra, and faces with twelve equivalent AgAg8Ru4 cuboctahedra. There are six shorter (2.88 Å) and six longer (2.91 Å) Ru–Ag bond lengths. Ag is bonded to four equivalent Ru and eight equivalent Ag atoms to form AgAg8Ru4 cuboctahedra that share corners with four equivalent RuAg12 cuboctahedra, corners with fourteen equivalent AgAg8Ru4 cuboctahedra, edges with six equivalent RuAg12 cuboctahedra, edges with twelve equivalent AgAg8Ru4 cuboctahedra, faces with four equivalent RuAg12 cuboctahedra, and faces with sixteen equivalent AgAg8Ru4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.88–2.94 Å.
DOI: 10.17188/1686721
title: Materials Data on SnCl4O5 by Materials Project

description: (Sn(OCl2)2)2(O2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four trioxidane molecules and four Sn(OCl2)2 clusters. In each Sn(OCl2)2 cluster, Sn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Sn–O bond lengths are 2.16 Å. There are two shorter (2.35 Å) and two longer (2.50 Å) Sn–Cl bond lengths. O is bonded in a single-bond geometry to one Sn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom.
DOI: 10.17188/1686722
title: Materials Data on Zn3BPO7 by Materials Project

description: Zn3BPO7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.35 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. 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 two equivalent ZnO5 trigonal bipyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight ZnO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom.
DOI: 10.17188/1686723
title: Materials Data on K4Li3(FeO4)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: 10.17188/1686724
title: Materials Data on CO2 by Materials Project

description: CO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1686725
title: Materials Data on LiMnP3(H5O7)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: 10.17188/1686726
title: Materials Data on V(PO4)2 by Materials Project

description: (VO(PO3)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one VO(PO3)2 framework. In the VO(PO3)2 framework, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–52°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a linear geometry to one V and one P atom. In the seventh O site, O is bonded in a linear geometry to one V and one P atom.
DOI: 10.17188/1686727
title: Materials Data on Cs2LiCeI6 by Materials Project

description: Cs2LiCeI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent LiI6 octahedra, and faces with four equivalent CeI6 octahedra. All Cs–I bond lengths are 4.34 Å. Li1+ is bonded to six equivalent I1- atoms to form LiI6 octahedra that share corners with six equivalent CeI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 3.00 Å. Ce3+ is bonded to six equivalent I1- atoms to form CeI6 octahedra that share corners with six equivalent LiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–I bond lengths are 3.13 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Ce3+ atom.
DOI: 10.17188/1686728
title: Materials Data on ZrZn2Pd by Materials Project

description: ZrPdZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrPdZn2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Zn atoms. Both Zr–Zn bond lengths are 2.79 Å. Pd is bonded in a linear geometry to two equivalent Zn atoms. Both Pd–Zn bond lengths are 2.42 Å. Zn is bonded in a linear geometry to one Zr and one Pd atom.
DOI: 10.17188/1686729
title: Materials Data on RbSi2O5 by Materials Project

description: RbSi2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.37 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Si atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Rb and two equivalent Si atoms.
DOI: 10.17188/1686730
title: Materials Data on Rb by Materials Project

description: Rb is alpha-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb is bonded in a distorted hexagonal planar geometry to six equivalent Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.58–4.97 Å.
DOI: 10.17188/1686731
title: Materials Data on K2Mo2O7 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: 10.17188/1686732
title: Materials Data on K2LiCeCl6 by Materials Project

description: K2LiCeCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent CeCl6 octahedra. All K–Cl bond lengths are 3.75 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.57 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ce3+ atom.
DOI: 10.17188/1686733
title: Materials Data on Ba4Ca4Cu6Hg2O17 by Materials Project

description: Ba4Ca4Cu6Hg2O17 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Ba–O bond lengths are 2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.98 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.52 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.54 Å) Ca–O bond lengths. There are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to five O2- atoms. There are four shorter (1.93 Å) and one longer (2.76 Å) Cu–O bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. Hg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.73 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu+2.33+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four Ca2+ and two Cu+2.33+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1686734
title: Materials Data on Na2FeBPO7 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: 10.17188/1686735
title: Materials Data on Li2FePCO7 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: 10.17188/1686736
title: Materials Data on LiCu2Pd by Materials Project

description: LiPdCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPdCu2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Cu atoms. Both Li–Cu bond lengths are 2.50 Å. Pd is bonded in a linear geometry to two equivalent Cu atoms. Both Pd–Cu bond lengths are 2.37 Å. Cu is bonded in a linear geometry to one Li and one Pd atom.
DOI: 10.17188/1686737
title: Materials Data on Eu2Mn5Al12 by Materials Project

description: Eu2Mn5Al12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu is bonded in a 3-coordinate geometry to one Mn and fifteen Al atoms. The Eu–Mn bond length is 3.22 Å. There are a spread of Eu–Al bond distances ranging from 3.18–3.65 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn and eight Al atoms. Both Mn–Mn bond lengths are 2.78 Å. There are four shorter (2.53 Å) and four longer (2.57 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 4-coordinate geometry to one Eu, four Mn, and nine Al atoms. The Mn–Mn bond length is 2.56 Å. There are three shorter (2.65 Å) and six longer (2.87 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Eu, four Mn, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing AlEu2Mn4Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.57–2.80 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to three equivalent Eu, three Mn, and six Al atoms. Both Al–Al bond lengths are 2.89 Å.
DOI: 10.17188/1686738
title: Materials Data on MnZn2Rh by Materials Project

description: MnRhZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnRhZn2 ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.62 Å. Rh is bonded in a linear geometry to two equivalent Zn atoms. Both Rh–Zn bond lengths are 2.42 Å. Zn is bonded in a linear geometry to one Mn and one Rh atom.
DOI: 10.17188/1686739
title: Materials Data on Na3B2PO5F4 by Materials Project

description: Na3B2PO5F4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.29 Å) and two longer (2.60 Å) Na–O bond lengths. There are two shorter (2.51 Å) and two longer (2.92 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and two longer (2.57 Å) Na–O bond lengths. Both Na–F bond lengths are 2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- and four F1- atoms to form distorted NaO4F4 hexagonal bipyramids that share corners with two equivalent NaO4F4 hexagonal bipyramids, corners with two equivalent BO2F2 tetrahedra, edges with two equivalent BO2F2 tetrahedra, and edges with two equivalent PO4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) Na–O bond lengths. There are two shorter (2.37 Å) and two longer (2.72 Å) Na–F bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent NaO4F4 hexagonal bipyramids, a cornercorner with one BO2F2 tetrahedra, and a cornercorner with one PO4 tetrahedra. There is one shorter (1.43 Å) and one longer (1.49 Å) B–O bond length. Both B–F bond lengths are 1.45 Å. In the second B3+ site, B3+ is bonded to two O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one BO2F2 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent NaO4F4 hexagonal bipyramids. There is one shorter (1.41 Å) and one longer (1.47 Å) B–O bond length. Both B–F bond lengths are 1.46 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BO2F2 tetrahedra and edges with two equivalent NaO4F4 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Na1+ and one B3+ atom.
DOI: 10.17188/1686740
title: Materials Data on RbCu2H2C3N3O by Materials Project

description: RbH2OCu2(CN)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbH2O ribbons oriented in the (1, 0, 0) direction and two Cu2(CN)3 sheets oriented in the (1, 0, 1) direction. In each RbH2O ribbon, Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.90 Å) and one longer (3.07 Å) Rb–O bond lengths. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms. In each Cu2(CN)3 sheet, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to two C2+ and one N3- atom. There is one shorter (1.88 Å) and one longer (1.89 Å) Cu–C bond length. The Cu–N bond length is 1.95 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one C2+ and two N3- atoms. The Cu–C bond length is 1.85 Å. There is one shorter (1.92 Å) and one longer (1.98 Å) Cu–N bond length. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cu1+ and one C2+ atom.
DOI: 10.17188/1686741
title: Materials Data on Sm5Ir2 by Materials Project

description: Sm5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Sm–Ir bond distances ranging from 2.82–3.54 Å. In the second Sm site, Sm is bonded to four equivalent Ir atoms to form distorted edge-sharing SmIr4 tetrahedra. There are two shorter (2.95 Å) and two longer (2.99 Å) Sm–Ir bond lengths. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Sm–Ir bond distances ranging from 2.88–3.17 Å. Ir is bonded in a 7-coordinate geometry to eight Sm atoms.
DOI: 10.17188/1686742
title: Materials Data on Na3Li5Mn5O9 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