cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652325
title: Materials Data on Tb5(SiSb)2 by Materials Project

description: Tb5Si2Sb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to three Si and three Sb atoms to form distorted TbSi3Sb3 pentagonal pyramids that share corners with three equivalent TbSi4Sb2 octahedra, corners with ten equivalent TbSi3Sb3 pentagonal pyramids, edges with seven equivalent TbSi3Sb3 pentagonal pyramids, faces with two equivalent TbSi4Sb2 octahedra, and faces with two equivalent TbSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Tb–Si bond distances ranging from 2.99–3.04 Å. There are two shorter (3.16 Å) and one longer (3.17 Å) Tb–Sb bond lengths. In the second Tb site, Tb is bonded to four Si and two equivalent Sb atoms to form TbSi4Sb2 octahedra that share corners with four equivalent TbSi4Sb2 octahedra, corners with twelve equivalent TbSi3Sb3 pentagonal pyramids, and faces with eight equivalent TbSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (3.10 Å) and two longer (3.12 Å) Tb–Si bond lengths. Both Tb–Sb bond lengths are 3.14 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. The Si–Si bond length is 2.80 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. There are a spread of Si–Tb bond distances ranging from 2.99–3.04 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. The Si–Si bond length is 2.80 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to seven Tb atoms to form a mixture of distorted corner and edge-sharing SbTb7 pentagonal bipyramids. In the second Sb site, Sb is bonded to seven Tb atoms to form a mixture of distorted corner and edge-sharing SbTb7 pentagonal bipyramids. The Sb–Tb bond length is 3.14 Å.
DOI: 10.17188/1652326
title: Materials Data on Li5V5O12 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: 10.17188/1652328
title: Materials Data on K2LiS2(O2F)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: 10.17188/1652329
title: Materials Data on Li2ScCuF6 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: 10.17188/1652330
title: Materials Data on Mg(WO2)2 by Materials Project

description: Mg(WO2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of W–O bond distances ranging from 2.13–2.23 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of W–O bond distances ranging from 2.13–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent W3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four W3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent W3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form distorted corner-sharing OMg2W2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form distorted corner-sharing OMg2W2 tetrahedra.
DOI: 10.17188/1652331
title: Materials Data on Cr2AgS4 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: 10.17188/1652332
title: Materials Data on Na(NbS2)2 by Materials Project

description: Na(NbS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbS2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.82 Å) and three longer (2.83 Å) Na–S bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of corner, edge, and face-sharing SNa3Nb3 octahedra. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.
DOI: 10.17188/1652333
title: Materials Data on Nd7Pd3 by Materials Project

description: Nd7Pd3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three Pd atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) Nd–Pd bond lengths. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (2.97 Å) and one longer (3.10 Å) Nd–Pd bond lengths. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three Pd atoms. There are a spread of Nd–Pd bond distances ranging from 2.96–3.10 Å. In the fourth Nd site, Nd is bonded in a distorted water-like geometry to two equivalent Pd atoms. Both Nd–Pd bond lengths are 2.94 Å. In the fifth Nd site, Nd is bonded in a distorted water-like geometry to two Pd atoms. Both Nd–Pd bond lengths are 2.93 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six Nd atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six Nd atoms.
DOI: 10.17188/1652334
title: Materials Data on Li2Cr3CuO8 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: 10.17188/1652335
title: Materials Data on MoO3 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: 10.17188/1652336
title: Materials Data on Sm2MnSi2 by Materials Project

description: Sm2MnSi2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sm2MnSi2 cluster. Sm3+ is bonded in a single-bond geometry to one Si4- atom. The Sm–Si bond length is 2.91 Å. Mn2+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Mn–Si bond lengths are 2.32 Å. Si4- is bonded in a distorted linear geometry to one Sm3+ and one Mn2+ atom.
DOI: 10.17188/1652337
title: Materials Data on Sr2(GaAu)3 by Materials Project

description: Sr2(AuGa)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2(AuGa)3 ribbon oriented in the (0, 0, 1) direction. Sr is bonded in a distorted linear geometry to one Au and one Ga atom. The Sr–Au bond length is 3.01 Å. The Sr–Ga bond length is 3.19 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a linear geometry to two equivalent Ga atoms. Both Au–Ga bond lengths are 2.57 Å. In the second Au site, Au is bonded in a linear geometry to one Sr and one Ga atom. The Au–Ga bond length is 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two equivalent Au atoms. In the second Ga site, Ga is bonded in a distorted linear geometry to one Sr and one Au atom.
DOI: 10.17188/1652338
title: Materials Data on Cs2TaAgI6 by Materials Project

description: Cs2TaAgI6 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 TaI6 octahedra, and faces with four equivalent AgI6 octahedra. All Cs–I bond lengths are 4.19 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.86 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.06 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Ta3+, and one Ag1+ atom.
DOI: 10.17188/1652339
title: Materials Data on Sb3AsS6 by Materials Project

description: Sb3AsS6 is Stibnite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Sb3AsS6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.22 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share edges with two equivalent AsS5 square pyramids and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.80 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent AsS5 square pyramids, an edgeedge with one AsS5 square pyramid, and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.87 Å. As3+ is bonded to five S2- atoms to form distorted AsS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent AsS5 square pyramids, and edges with three SbS5 square pyramids. There are a spread of As–S bond distances ranging from 2.30–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the second S2- site, S2- is bonded to three Sb3+ and two equivalent As3+ atoms to form distorted edge-sharing SSb3As2 square pyramids. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Sb3+ and two equivalent As3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sb3+ and one As3+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms.
DOI: 10.17188/1652340
title: Materials Data on LaMg2Cr3S8 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: 10.17188/1652341
title: Materials Data on ZnCu3 by Materials Project

description: Cu3Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with twelve CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with eighteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the fourth Cu site, Cu is bonded to sixteen Cu atoms to form CuCu16 cuboctahedra that share corners with six equivalent ZnZn6Cu6 cuboctahedra, corners with sixteen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with thirty-four CuZn3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–5.24 Å. In the fifth Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å.
DOI: 10.17188/1652342
title: Materials Data on Fe2PH2CO7 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: 10.17188/1652343
title: Materials Data on Tb3Co2Ge3 by Materials Project

description: Tb3Co2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 11-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Tb–Co bond distances ranging from 3.02–3.16 Å. There are a spread of Tb–Ge bond distances ranging from 2.99–3.22 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Co and five Ge atoms. All Tb–Co bond lengths are 3.11 Å. There are a spread of Tb–Ge bond distances ranging from 2.94–3.21 Å. Co is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.92 Å.
DOI: 10.17188/1652344
title: Materials Data on Sm2Co17H3 by Materials Project

description: Sm2Co17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Co and three equivalent H atoms. There are one shorter (3.02 Å) and three longer (3.26 Å) Sm–Co bond lengths. All Sm–H bond lengths are 2.44 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with four equivalent CoSm2Co10 cuboctahedra, corners with two equivalent HSm2Co4 octahedra, faces with four equivalent CoSm2Co10 cuboctahedra, and faces with four equivalent HSm2Co4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Co–Co bond distances ranging from 2.38–2.58 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one H atom. Both Co–Co bond lengths are 2.66 Å. The Co–H bond length is 1.84 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–Co bond length is 2.60 Å. The Co–H bond length is 1.84 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. The Co–Co bond length is 2.34 Å. H is bonded to two equivalent Sm and four Co atoms to form HSm2Co4 octahedra that share corners with two equivalent CoSm2Co10 cuboctahedra, corners with four equivalent HSm2Co4 octahedra, and faces with four equivalent CoSm2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1652345
title: Materials Data on Ca2Bi7 by Materials Project

description: Ca2Bi7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca2Bi7 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 12-coordinate geometry to nine Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.38–3.55 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Ca and six Bi atoms to form distorted edge-sharing BiCa6Bi6 cuboctahedra. There are two shorter (3.44 Å) and four longer (3.52 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Ca and one Bi atom. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Ca and one Bi atom.
DOI: 10.17188/1652346
title: Materials Data on CrCdInS4 by Materials Project

description: CrCdInS4 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 CdS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Cr–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are two shorter (2.54 Å) and two longer (2.58 Å) Cd–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.66 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Cd2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cr3+, one Cd2+, and one In3+ atom to form a mixture of distorted edge and corner-sharing SCr2CdIn trigonal pyramids.
DOI: 10.17188/1652347
title: Materials Data on Mn3NiO8 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