cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709241
title: Materials Data on Tm3Ga5O12 by Materials Project

description: Tm3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.43 Å) Tm–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.86 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.01 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ga3+ atoms.
DOI: 10.17188/1709242
title: Materials Data on TcCl3 by Materials Project

description: TcCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TcCl3 sheet oriented in the (0, 0, 1) direction. Tc3+ is bonded to six Cl1- atoms to form edge-sharing TcCl6 octahedra. There are a spread of Tc–Cl bond distances ranging from 2.33–2.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Tc3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Tc3+ atoms.
DOI: 10.17188/1709243
title: Materials Data on Ba7ZrN6 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: 10.17188/1709244
title: Materials Data on Fe3P2O9 by Materials Project

description: Fe3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.28 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.30 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 six FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.67+ and one P5+ atom.
DOI: 10.17188/1709245
title: Materials Data on Nd14Ag51 by Materials Project

description: Ag51Nd14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.17–3.45 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.17–3.40 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.18–3.64 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.04–3.45 Å. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.18–3.40 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Nd and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.99 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Nd and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.95 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Nd and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.26 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Nd and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.20 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Nd and seven Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Nd and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–3.09 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Nd and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.18 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Nd and seven Ag atoms. There are one shorter (2.89 Å) and one longer (2.91 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Nd and eight Ag atoms. There are one shorter (2.97 Å) and two longer (2.99 Å) Ag–Ag bond lengths. In the tenth Ag site, Ag is bonded to four Nd and eight Ag atoms to form a mixture of edge and face-sharing AgNd4Ag8 cuboctahedra. There are one shorter (2.80 Å) and one longer (2.81 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Nd and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Nd and eight Ag atoms to form a mixture of edge and face-sharing AgNd4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Nd and six Ag atoms. Both Ag–Ag bond lengths are 2.88 Å.
DOI: 10.17188/1709246
title: Materials Data on Ti2NbMo by Materials Project

description: Ti2NbMo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2NbMo ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Nb and one Mo atom. The Ti–Nb bond length is 2.26 Å. The Ti–Mo bond length is 2.24 Å. Nb is bonded in a linear geometry to two equivalent Ti atoms. Mo is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1709247
title: Materials Data on Cr(AgO2)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: 10.17188/1709248
title: Materials Data on BaLaFeO4 by Materials Project

description: BaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.86 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.85 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Fe–O bond distances ranging from 2.01–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, four equivalent La3+, and one Fe3+ atom to form distorted OBaLa4Fe octahedra that share corners with seventeen OBa2La2Fe2 octahedra, edges with eight OBaLa4Fe octahedra, and faces with four equivalent OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one La3+, and one Fe3+ atom to form distorted OBa4LaFe octahedra that share corners with seventeen OBa2La2Fe2 octahedra, edges with eight OBaLa4Fe octahedra, and faces with four equivalent OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°.
DOI: 10.17188/1709249
title: Materials Data on Eu2MoO6 by Materials Project

description: Eu2O3.MoO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.57 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.81 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.75 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with six OEu4 tetrahedra and edges with four OEu3Mo tetrahedra. In the fifth O2- site, O2- is bonded to three Eu3+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing OEu3Mo tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu3+ and one Mo6+ atom.
DOI: 10.17188/1709250
title: Materials Data on GdCuO3 by Materials Project

description: GdCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Gd–O bond lengths are 2.69 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1709251
title: Materials Data on Al2PbS4 by Materials Project

description: Al2PbS4 is I4/mcm-derived structured and crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Al3+ is bonded to four S2- atoms to form edge-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.26–2.30 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.17 Å) Pb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Al3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Al3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1709252
title: Materials Data on MnCdO2 by Materials Project

description: MnCdO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 2.26 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cd–O bond lengths are 2.39 Å. O2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OMn3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709253
title: Materials Data on Ba2(CuO2)3 by Materials Project

description: Ba2Cu3O6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.80 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.73 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Cu+2.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Cu+2.67+ atoms.
DOI: 10.17188/1709254
title: Materials Data on Eu2NiO4 by Materials Project

description: Eu2NiO4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.88 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.91 Å) and two longer (2.11 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge, corner, and face-sharing OEu4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Eu3+ and one Ni2+ atom.
DOI: 10.17188/1709255
title: Materials Data on LiMnN 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: 10.17188/1709256
title: Materials Data on Li4VO4F 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: 10.17188/1709257
title: Materials Data on KNp2F9 by Materials Project

description: KNp2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.21 Å. Np4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.26–2.44 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Np4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Np4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Np4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Np4+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Np4+ atoms.
DOI: 10.17188/1709259
title: Materials Data on GaN 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: 10.17188/1709260
title: Materials Data on Li4Mn3Fe(BO3)4 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: 10.17188/1709261
title: Materials Data on ZnPt(CN)6 by Materials Project

description: PtZn(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt2- is bonded in an octahedral geometry to six equivalent C3+ atoms. All Pt–C bond lengths are 2.02 Å. Zn2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Zn–N bond lengths are 2.16 Å. C3+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Zn2+ and one C3+ atom.
DOI: 10.17188/1709262
title: Materials Data on Ta by Materials Project

description: Ta crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–2.93 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Ta atoms.
DOI: 10.17188/1709263
title: Materials Data on RbCe(ClO)4 by Materials Project

description: RbCe(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.39 Å) and two longer (3.47 Å) Rb–O bond lengths. There are two shorter (3.26 Å) and two longer (3.66 Å) Rb–Cl bond lengths. Ce is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ce–O bond lengths. There are two shorter (2.72 Å) and two longer (2.96 Å) Ce–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Ce, and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a distorted water-like geometry to one Rb, one Ce, and one Cl atom. The O–Cl bond length is 1.66 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Ce and one O atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two equivalent Rb and one Ce atom.
DOI: 10.17188/1709264
title: Materials Data on Li5V12O32 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: 10.17188/1709265
title: Materials Data on AlZnCrS4 by Materials Project

description: CrZnAlS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent AlS6 octahedra. All Cr–S bond lengths are 2.42 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.35 Å) and two longer (2.36 Å) Zn–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six equivalent ZnS4 tetrahedra, edges with two equivalent AlS6 octahedra, and edges with four equivalent CrS6 octahedra. All Al–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cr3+, one Zn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlZnCr2 trigonal pyramids. In the second S2- site, S2- is bonded to one Cr3+, one Zn2+, and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl2ZnCr trigonal pyramids.
DOI: 10.17188/1709266
title: Materials Data on NdSi2Ag by Materials Project

description: NdAgSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Ag and ten Si atoms. There are two shorter (3.42 Å) and two longer (3.47 Å) Nd–Ag bond lengths. There are a spread of Nd–Si bond distances ranging from 3.12–3.22 Å. Ag is bonded to four equivalent Nd, four equivalent Ag, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing AgNd4Si4Ag4 cuboctahedra. All Ag–Ag bond lengths are 2.99 Å. There are two shorter (2.59 Å) and two longer (2.61 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. There are one shorter (2.32 Å) and two longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Ag, and one Si atom.