cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202811
title: Materials Data on Y3IrI3 by Materials Project

description: Y3IrI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ir and three I atoms to form distorted edge-sharing YIr3I3 octahedra. There are two shorter (2.79 Å) and one longer (2.92 Å) Y–Ir bond lengths. There are one shorter (3.26 Å) and two longer (3.33 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ir and five I atoms. The Y–Ir bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.58 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ir and four I atoms. Both Y–Ir bond lengths are 2.79 Å. There are a spread of Y–I bond distances ranging from 3.30–3.59 Å. Ir is bonded in a 6-coordinate geometry to six Y atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a 4-coordinate geometry to four Y atoms.
DOI: 10.17188/1202812
title: Materials Data on Ta7Cu3O19 by Materials Project

description: Cu3Ta7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with three equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.92–2.46 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.02 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1202813
title: Materials Data on NdI2 by Materials Project

description: NdI2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two NdI2 sheets oriented in the (0, 0, 1) direction. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Nd–I bond lengths are 3.33 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Nd2+ atoms.
DOI: 10.17188/1202814
title: Materials Data on Nb3GeTe6 by Materials Project

description: Nb3GeTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3GeTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted face and edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted face and edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.90 Å. Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) Ge–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Ge4+ atom.
DOI: 10.17188/1202815
title: Materials Data on GdCBr by Materials Project

description: GdCBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one GdCBr sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Br1- atoms. There are a spread of Gd–C bond distances ranging from 2.37–2.69 Å. There are two shorter (2.93 Å) and one longer (3.08 Å) Gd–Br bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Gd3+ and one C2- atom. The C–C bond length is 1.33 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.
DOI: 10.17188/1202816
title: Materials Data on Nd(AlBr4)3 by Materials Project

description: Nd(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Nd(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.97–3.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nd3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nd3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Nd3+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nd3+ and one Al3+ atom.
DOI: 10.17188/1202817
title: Materials Data on KPd2F5 by Materials Project

description: KPd2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.78–2.98 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Pd–F bond distances ranging from 2.19–2.22 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Pd–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Pd2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Pd2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1202819
title: Materials Data on KRbS by Materials Project

description: RbKS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.72 Å. K1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing KS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.17–3.22 Å. S2- is bonded in a 9-coordinate geometry to five equivalent Rb1+ and four equivalent K1+ atoms.
DOI: 10.17188/1202820
title: Materials Data on CaAsPd by Materials Project

description: CaPdAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Pd and six As atoms. There are a spread of Ca–Pd bond distances ranging from 3.12–3.56 Å. There are a spread of Ca–As bond distances ranging from 3.10–3.36 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six Pd and four As atoms. There are a spread of Ca–Pd bond distances ranging from 3.06–3.44 Å. There are a spread of Ca–As bond distances ranging from 3.03–3.48 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.43–2.46 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.42–2.48 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are one shorter (2.45 Å) and two longer (2.48 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a 7-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.44–2.55 Å. There are four inequivalent As sites. In the first As site, As is bonded to four equivalent Ca and three Pd atoms to form distorted face-sharing AsCa4Pd3 pentagonal bipyramids. In the second As site, As is bonded in a 7-coordinate geometry to six Ca and three Pd atoms. In the third As site, As is bonded in a 7-coordinate geometry to four Ca and three Pd atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to six Ca and three Pd atoms.
DOI: 10.17188/1202821
title: Materials Data on CBr3F by Materials Project

description: CFBr3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tribromofluoromethane molecules. C4+ is bonded in a distorted tetrahedral geometry to three Br1- and one F1- atom. There is two shorter (1.95 Å) and one longer (1.96 Å) C–Br bond length. The C–F bond length is 1.36 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1202822
title: Materials Data on K2TiS3 by Materials Project

description: K2TiS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.65 Å. Ti4+ is bonded to five S2- atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.22–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded to four equivalent K1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SK4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 31–48°.
DOI: 10.17188/1202824
title: Materials Data on Sc5Re2C7 by Materials Project

description: Sc5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sc+2.80+ sites. In the first Sc+2.80+ site, Sc+2.80+ is bonded to five C+2.86- atoms to form ScC5 square pyramids that share corners with five equivalent ScC5 square pyramids, corners with two equivalent ReC4 trigonal pyramids, edges with two equivalent ScC6 octahedra, edges with four equivalent ScC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are a spread of Sc–C bond distances ranging from 2.26–2.40 Å. In the second Sc+2.80+ site, Sc+2.80+ is bonded to six C+2.86- atoms to form ScC6 octahedra that share corners with four equivalent ReC4 trigonal pyramids, edges with two equivalent ScC6 octahedra, edges with eight equivalent ScC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are four shorter (2.29 Å) and two longer (2.55 Å) Sc–C bond lengths. Re3+ is bonded to four C+2.86- atoms to form distorted ReC4 trigonal pyramids that share corners with two equivalent ScC6 octahedra, corners with four equivalent ScC5 square pyramids, corners with four equivalent ReC4 trigonal pyramids, an edgeedge with one ScC6 octahedra, and edges with four equivalent ScC5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.01 Å) and two longer (2.08 Å) Re–C bond lengths. There are four inequivalent C+2.86- sites. In the first C+2.86- site, C+2.86- is bonded in a linear geometry to two equivalent C+2.86- atoms. Both C–C bond lengths are 1.36 Å. In the second C+2.86- site, C+2.86- is bonded to four equivalent Sc+2.80+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CSc4Re2 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. In the third C+2.86- site, C+2.86- is bonded to five Sc+2.80+ and one C+2.86- atom to form a mixture of edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C+2.86- site, C+2.86- is bonded to four Sc+2.80+ and two equivalent Re3+ atoms to form CSc4Re2 octahedra that share corners with two equivalent CSc4Re2 octahedra and edges with eleven CSc5C octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202825
title: Materials Data on Na4SnSe4 by Materials Project

description: Na4SnSe4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Se2- atoms to form NaSe5 trigonal bipyramids that share corners with three equivalent SnSe4 tetrahedra, corners with ten equivalent NaSe5 trigonal bipyramids, an edgeedge with one SnSe4 tetrahedra, and edges with five equivalent NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 2.95–3.27 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with twelve equivalent NaSe5 trigonal bipyramids and edges with four equivalent NaSe5 trigonal bipyramids. All Sn–Se bond lengths are 2.57 Å. Se2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Sn4+ atom.
DOI: 10.17188/1202826
title: Materials Data on K(SnSe2)2 by Materials Project

description: K(SnSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.97 Å. There are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.60 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.70–3.17 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn+3.50+ atoms to form a mixture of distorted edge and corner-sharing SeK2Sn2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent K1+ and two Sn+3.50+ atoms to form distorted SeK3Sn2 trigonal bipyramids that share corners with three equivalent SeK3Sn2 trigonal bipyramids, corners with two equivalent SeK2Sn2 trigonal pyramids, edges with two equivalent SeK3Sn2 trigonal bipyramids, and an edgeedge with one SeK2Sn2 trigonal pyramid.
DOI: 10.17188/1202827
title: Materials Data on Nd(CuSi)2 by Materials Project

description: NdCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.12 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1202828
title: Materials Data on Ca2FeN2 by Materials Project

description: Ca2FeN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.54 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.81–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Fe2+ atom to form a mixture of corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–37°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–37°.
DOI: 10.17188/1202830
title: Materials Data on SbSCl9 by Materials Project

description: SbCl6SCl3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four SCl3 clusters and four SbCl6 clusters. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three equivalent Cl1- atoms. All S–Cl bond lengths are 2.00 Å. Cl1- is bonded in a single-bond geometry to one S6+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Sb–Cl bond lengths are 2.42 Å. Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. The Cl–Sb bond length is 2.41 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. The Cl–Sb bond length is 2.41 Å.
DOI: 10.17188/1202831
title: Materials Data on Na4Ga2S5 by Materials Project

description: Na4Ga2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with seven NaS6 octahedra, corners with three GaS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with four GaS4 tetrahedra, and faces with two NaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Na–S bond distances ranging from 2.83–3.10 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with eight NaS6 octahedra, corners with four GaS4 tetrahedra, edges with three NaS6 octahedra, edges with three GaS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of Na–S bond distances ranging from 2.77–3.25 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.53 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with seven NaS6 octahedra, corners with four GaS4 tetrahedra, edges with four NaS6 octahedra, edges with two equivalent GaS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Na–S bond distances ranging from 2.75–3.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with seven NaS6 octahedra, corners with two equivalent GaS4 tetrahedra, edges with four NaS6 octahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–79°. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four NaS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with five NaS6 octahedra. The corner-sharing octahedra tilt angles range from 23–69°. There are a spread of Ga–S bond distances ranging from 2.24–2.37 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SNa5Ga octahedra. The corner-sharing octahedral tilt angles are 9°.