cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718698
title: Materials Data on Mg16Al12Se by Materials Project

description: Mg16Al12Se crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, six equivalent Al, and one Se atom. All Mg–Al bond lengths are 3.10 Å. The Mg–Se bond length is 3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.11 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to six Mg, five Al, and one Se atom. There are two shorter (3.16 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.97–3.25 Å. The Mg–Se bond length is 2.75 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.13 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.67 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. Se is bonded in a distorted tetrahedral geometry to four Mg atoms.
DOI: 10.17188/1718699
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.19 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted MgMg3Ga3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two MgMg3Ga3 cuboctahedra. All Mg–Ga bond lengths are 2.98 Å. In the third Mg site, Mg is bonded to six equivalent Ga atoms to form distorted MgGa6 cuboctahedra that share corners with twelve equivalent MgMg3Ga3 cuboctahedra, edges with six equivalent MgGa6 cuboctahedra, and faces with two equivalent MgMg3Ga3 cuboctahedra. All Mg–Ga bond lengths are 3.01 Å. Ga is bonded in a 12-coordinate geometry to six Mg atoms.
DOI: 10.17188/1718700
title: Materials Data on Tb2Ge3 by Materials Project

description: Tb2Ge3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine Ge atoms. There are three shorter (3.03 Å) and six longer (3.19 Å) Tb–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Tb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms.
DOI: 10.17188/1718701
title: Materials Data on HfGaCu2 by Materials Project

description: HfCu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfCu2Ga ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Cu atoms. Both Hf–Cu bond lengths are 2.57 Å. Cu is bonded in a linear geometry to one Hf and one Ga atom. The Cu–Ga bond length is 2.44 Å. Ga is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1718702
title: Materials Data on SiPd by Materials Project

description: PdSi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pd4+ is bonded in a distorted pentagonal planar geometry to five equivalent Si4- atoms. There are four shorter (2.46 Å) and one longer (2.47 Å) Pd–Si bond lengths. Si4- is bonded in a 5-coordinate geometry to five equivalent Pd4+ atoms.
DOI: 10.17188/1718703
title: Materials Data on CaYMn2O6 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: 10.17188/1718704
title: Materials Data on LaNi2AsN by Materials Project

description: LaNi2AsN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to three equivalent As3- and four equivalent N3- atoms. There are one shorter (3.08 Å) and two longer (3.21 Å) La–As bond lengths. All La–N bond lengths are 2.58 Å. Ni+1.50+ is bonded in a distorted single-bond geometry to three equivalent As3- and one N3- atom. There are one shorter (2.41 Å) and two longer (2.42 Å) Ni–As bond lengths. The Ni–N bond length is 1.95 Å. As3- is bonded in a 9-coordinate geometry to three equivalent La3+ and six equivalent Ni+1.50+ atoms. N3- is bonded to four equivalent La3+ and two equivalent Ni+1.50+ atoms to form a mixture of edge and corner-sharing NLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 19°.
DOI: 10.17188/1718706
title: Materials Data on NpTaO3 by Materials Project

description: NpTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Np–O bond lengths are 2.86 Å. Ta3+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Ta3+ atoms.
DOI: 10.17188/1718708
title: Materials Data on Cr2H2Pb4ClO10F by Materials Project

description: Cr2Pb4H2O10ClF crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to seven O2-, one Cl1-, and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.48–3.24 Å. The Pb–Cl bond length is 3.09 Å. The Pb–F bond length is 2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.95 Å. The Pb–F bond length is 2.51 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.44–2.94 Å. The Pb–F bond length is 2.53 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1718710
title: Materials Data on MgTi by Materials Project

description: MgTi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.18 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. All Mg–Ti bond lengths are 3.08 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.89 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.40 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra.
DOI: 10.17188/1718711
title: Materials Data on Th6Mn23H16 by Materials Project

description: Th6Mn23H16 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.36 Å) and two longer (2.58 Å) Th–H bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Th–H bond distances ranging from 2.34–2.48 Å. In the third Th site, Th is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.35 Å) and two longer (2.54 Å) Th–H bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Mn–H bond length. In the second Mn site, Mn is bonded in a square co-planar geometry to four equivalent H atoms. All Mn–H bond lengths are 2.31 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent H atoms. Both Mn–H bond lengths are 2.14 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to one H atom. The Mn–H bond length is 1.80 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to one H atom. The Mn–H bond length is 1.69 Å. There are three inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to two Th and three Mn atoms. In the second H site, H is bonded to two Th and four Mn atoms to form distorted HTh2Mn4 octahedra that share corners with two equivalent HTh2Mn4 octahedra, corners with eight equivalent HTh3Mn tetrahedra, and edges with two equivalent HTh2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third H site, H is bonded to three Th and one Mn atom to form HTh3Mn tetrahedra that share corners with four equivalent HTh2Mn4 octahedra, corners with three equivalent HTh3Mn tetrahedra, and edges with three equivalent HTh3Mn tetrahedra. The corner-sharing octahedra tilt angles range from 34–85°.
DOI: 10.17188/1718712
title: Materials Data on NbNi2 by Materials Project

description: Ni2Nb is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Ni atoms. All Nb–Nb bond lengths are 2.93 Å. All Nb–Ni bond lengths are 2.81 Å. Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å.
DOI: 10.17188/1718713
title: Materials Data on Li5V3P8O29 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: 10.17188/1718715
title: Materials Data on Bi2Pt by Materials Project

description: Bi2Pt is Calaverite structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Bi2Pt sheet oriented in the (1, 0, 0) direction. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six Bi1+ atoms to form edge-sharing PtBi6 octahedra. There are four shorter (2.80 Å) and two longer (2.81 Å) Pt–Bi bond lengths. In the second Pt2- site, Pt2- is bonded to six Bi1+ atoms to form edge-sharing PtBi6 octahedra. There are three shorter (2.80 Å) and three longer (2.81 Å) Pt–Bi bond lengths. There are three inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three Pt2- atoms. In the second Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three Pt2- atoms. In the third Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three Pt2- atoms.
DOI: 10.17188/1718716
title: Materials Data on Ca2Cu(SO)2 by Materials Project

description: Ca2Cu(SO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent S+1.50- and four equivalent O2- atoms. All Ca–S bond lengths are 2.98 Å. All Ca–O bond lengths are 2.52 Å. Cu3+ is bonded in a square co-planar geometry to two equivalent S+1.50- and four equivalent O2- atoms. Both Cu–S bond lengths are 2.80 Å. All Cu–O bond lengths are 1.93 Å. S+1.50- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Cu3+, and one S+1.50- atom. The S–S bond length is 2.14 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1718718
title: Materials Data on Ti2Cr3Si by Materials Project

description: Ti2Cr3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to four equivalent Ti, nine equivalent Cr, and three equivalent Si atoms. There are three shorter (2.95 Å) and one longer (3.02 Å) Ti–Ti bond lengths. There are six shorter (2.84 Å) and three longer (2.85 Å) Ti–Cr bond lengths. All Ti–Si bond lengths are 2.82 Å. Cr is bonded to six equivalent Ti, four equivalent Cr, and two equivalent Si atoms to form distorted CrTi6Cr4Si2 cuboctahedra that share corners with four equivalent SiTi6Cr6 cuboctahedra, corners with fourteen equivalent CrTi6Cr4Si2 cuboctahedra, edges with six equivalent CrTi6Cr4Si2 cuboctahedra, faces with six equivalent SiTi6Cr6 cuboctahedra, and faces with twelve equivalent CrTi6Cr4Si2 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.49 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.47 Å. Si is bonded to six equivalent Ti and six equivalent Cr atoms to form SiTi6Cr6 cuboctahedra that share corners with twelve equivalent CrTi6Cr4Si2 cuboctahedra, edges with six equivalent SiTi6Cr6 cuboctahedra, faces with two equivalent SiTi6Cr6 cuboctahedra, and faces with eighteen equivalent CrTi6Cr4Si2 cuboctahedra.
DOI: 10.17188/1718719
title: Materials Data on VO2 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: 10.17188/1718720
title: Materials Data on Li3V3P8O29 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: 10.17188/1718722
title: Materials Data on LiNiP2O7 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: 10.17188/1718723
title: Materials Data on Pr3Bi(Ru2O7)2 by Materials Project

description: Pr3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent PrO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.27–2.59 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.03 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent PrO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.58 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr3+ and one Bi3+ atom to form OPr3Bi tetrahedra that share corners with ten OPr3Bi tetrahedra and edges with three equivalent OPr2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1718724
title: Materials Data on LiO8 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: 10.17188/1718725
title: Materials Data on LiFe2(BO3)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: 10.17188/1718726
title: Materials Data on KSc(SO4)2 by Materials Project

description: KSc(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent KO6 cuboctahedra. All K–O bond lengths are 3.09 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one S6+ atom.
DOI: 10.17188/1718727
title: Materials Data on TbCu5Sn by Materials Project

description: TbCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Tb–Cu bond distances ranging from 2.90–3.39 Å. There are a spread of Tb–Sn bond distances ranging from 3.28–3.41 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Tb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuTb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.59 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Tb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuTb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.56 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb, five Cu, and one Sn atom. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Tb, four Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.02 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Tb and ten Cu atoms.