cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1196949
title: Materials Data on LiLa4CuO8 by Materials Project

description: LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.46 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the third O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form a mixture of distorted edge and corner-sharing OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.
DOI: 10.17188/1196950
title: Materials Data on Pb2SO5 by Materials Project

description: Pb2(SO4)O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.17 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom.
DOI: 10.17188/1196951
title: Materials Data on FeNi2(CN)6 by Materials Project

description: Ni2Fe(CN)6 is half-Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four iron molecules, four nickel molecules, and four Ni(CN)6 clusters. In each Ni(CN)6 cluster, Ni2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Ni–N bond lengths are 1.96 Å. C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ni2+ and one C+1.83+ atom.
DOI: 10.17188/1196952
title: Materials Data on YbInPd by Materials Project

description: YbInPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.06 Å) and one longer (3.11 Å) Yb–Pd bond lengths. There are two shorter (3.24 Å) and four longer (3.39 Å) Yb–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent In atoms. All Pd–In bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent In atoms. All Pd–In bond lengths are 2.87 Å. In is bonded in a 10-coordinate geometry to six equivalent Yb and four Pd atoms.
DOI: 10.17188/1196953
title: Materials Data on YSb by Materials Project

description: YSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing YSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Sb bond lengths are 3.11 Å. Sb3- is bonded to six equivalent Y3+ atoms to form a mixture of edge and corner-sharing SbY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1196954
title: Materials Data on BaTe2 by Materials Project

description: BaTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Ba–Te bond lengths are 3.62 Å. Te1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Te1- atom. The Te–Te bond length is 2.83 Å.
DOI: 10.17188/1196955
title: Materials Data on Yb2InCu2 by Materials Project

description: Yb2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.88 Å) and four longer (2.93 Å) Yb–Cu bond lengths. All Yb–In bond lengths are 3.34 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Yb, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.49 Å. Both Cu–In bond lengths are 3.01 Å. In is bonded to eight equivalent Yb and four equivalent Cu atoms to form a mixture of corner and face-sharing InYb8Cu4 cuboctahedra.
DOI: 10.17188/1196956
title: Materials Data on BRh2 by Materials Project

description: Rh2B is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent B atoms. There are one shorter (2.09 Å) and two longer (2.34 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.12–2.47 Å. B is bonded in a 7-coordinate geometry to seven Rh atoms.
DOI: 10.17188/1196957
title: Materials Data on YMgIn by Materials Project

description: YMgIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four In atoms to form a mixture of distorted corner and edge-sharing MgIn4 tetrahedra. There are two shorter (2.92 Å) and two longer (2.97 Å) Mg–In bond lengths. Y is bonded in a 5-coordinate geometry to five In atoms. There are four shorter (3.24 Å) and one longer (3.28 Å) Y–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Y atoms.
DOI: 10.17188/1196958
title: Materials Data on V4GaSe8 by Materials Project

description: V4GaSe8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. V+3.25+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent VSe6 octahedra. There are three shorter (2.44 Å) and three longer (2.69 Å) V–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ga–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent V+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing SeV3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent V+3.25+ atoms.
DOI: 10.17188/1196959
title: Materials Data on YAgPb by Materials Project

description: YAgPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to six equivalent Ag and five Pb atoms. There are two shorter (3.37 Å) and four longer (3.62 Å) Y–Ag bond lengths. There are four shorter (3.21 Å) and one longer (3.23 Å) Y–Pb bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Y, two equivalent Ag, and four Pb atoms. Both Ag–Ag bond lengths are 3.25 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Ag atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ag atoms.
DOI: 10.17188/1196960
title: Materials Data on Y2Pd2Pb by Materials Project

description: Y2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.92 Å) and four longer (3.00 Å) Y–Pd bond lengths. All Y–Pb bond lengths are 3.46 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Y, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.81 Å. Both Pd–Pb bond lengths are 3.14 Å. Pb is bonded to eight equivalent Y and four equivalent Pd atoms to form a mixture of face and corner-sharing PbY8Pd4 cuboctahedra.
DOI: 10.17188/1196961
title: Materials Data on LaMgGa by Materials Project

description: MgLaGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Ga atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Mg–Ga bond lengths. La is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.21 Å) and four longer (3.24 Å) La–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent La atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent La atoms.
DOI: 10.17188/1196962
title: Materials Data on Mg17Al12 by Materials Project

description: Mg17Al12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Mg bond lengths are 3.14 Å. All Mg–Al bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Mg–Mg bond lengths are 3.06 Å. All Mg–Al bond lengths are 3.10 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.14 Å) and four longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. Al is bonded in a 11-coordinate geometry to eight Mg and three equivalent Al atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Al–Al bond lengths.
DOI: 10.17188/1196963
title: Materials Data on K2NaInAs2 by Materials Project

description: K2NaInAs2 is Matlockite-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.45–3.74 Å. Na1+ is bonded to four equivalent As3- atoms to form NaAs4 tetrahedra that share corners with four equivalent InAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with two equivalent InAs4 tetrahedra. All Na–As bond lengths are 3.03 Å. In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with two equivalent InAs4 tetrahedra. All In–As bond lengths are 2.76 Å. As3- is bonded in a 9-coordinate geometry to five equivalent K1+, two equivalent Na1+, and two equivalent In3+ atoms.
DOI: 10.17188/1196964
title: Materials Data on K2NaInP2 by Materials Project

description: K2NaInP2 is Matlockite-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent P3- atoms. There are a spread of K–P bond distances ranging from 3.37–3.69 Å. Na1+ is bonded to four equivalent P3- atoms to form NaP4 tetrahedra that share corners with four equivalent InP4 tetrahedra, edges with two equivalent NaP4 tetrahedra, and edges with two equivalent InP4 tetrahedra. All Na–P bond lengths are 2.94 Å. In3+ is bonded to four equivalent P3- atoms to form InP4 tetrahedra that share corners with four equivalent NaP4 tetrahedra, edges with two equivalent NaP4 tetrahedra, and edges with two equivalent InP4 tetrahedra. All In–P bond lengths are 2.66 Å. P3- is bonded in a 9-coordinate geometry to five equivalent K1+, two equivalent Na1+, and two equivalent In3+ atoms.
DOI: 10.17188/1196965
title: Materials Data on Fe3S4 by Materials Project

description: Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.34 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1196966
title: Materials Data on CeMgTl by Materials Project

description: CeMgTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (3.00 Å) and two longer (3.05 Å) Mg–Tl bond lengths. Ce is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.30 Å) and four longer (3.33 Å) Ce–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ce atoms. In the second Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Ce atoms.
DOI: 10.17188/1196967
title: Materials Data on YNi5 by Materials Project

description: YNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.82 Å) and twelve longer (3.14 Å) Y–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å.
DOI: 10.17188/1196968
title: Materials Data on NaCeP2O7 by Materials Project

description: NaCeP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Ce3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, two equivalent Ce3+, and one P5+ atom.
DOI: 10.17188/1196969
title: Materials Data on Cs2PbO3 by Materials Project

description: Cs2PbO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.30 Å. Pb4+ is bonded to five O2- atoms to form distorted edge-sharing PbO5 trigonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.08–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Pb4+ atoms.
DOI: 10.17188/1196970
title: Materials Data on La(In2Au)2 by Materials Project

description: La(AuIn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six Au and ten In atoms. There are a spread of La–Au bond distances ranging from 3.50–3.94 Å. There are a spread of La–In bond distances ranging from 3.35–3.77 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent La and seven In atoms. There are a spread of Au–In bond distances ranging from 2.83–3.09 Å. In the second Au site, Au is bonded in a 7-coordinate geometry to three equivalent La and seven In atoms. There are a spread of Au–In bond distances ranging from 2.84–2.93 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to three equivalent La and four Au atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Au atoms. In the fourth In site, In is bonded to one La and four Au atoms to form a mixture of distorted edge and corner-sharing InLaAu4 tetrahedra.
DOI: 10.17188/1196971
title: Materials Data on SrNiN by Materials Project

description: SrNiN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.62–2.70 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.65–2.75 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.84 Å) Ni–N bond length. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Ni1+ atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the second N3- site, N3- is bonded to four Sr2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1196972
title: Materials Data on RbPb by Materials Project

description: RbPb crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Pb atoms. There are a spread of Rb–Pb bond distances ranging from 4.02–4.08 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.92–4.06 Å. Pb is bonded in a 10-coordinate geometry to seven Rb and three equivalent Pb atoms. There are one shorter (3.15 Å) and two longer (3.17 Å) Pb–Pb bond lengths.
DOI: 10.17188/1196973
title: Materials Data on KPb by Materials Project

description: KPb crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight equivalent Pb atoms. There are a spread of K–Pb bond distances ranging from 3.87–3.94 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Pb atoms. There are a spread of K–Pb bond distances ranging from 3.76–3.89 Å. Pb is bonded in a 10-coordinate geometry to seven K and three equivalent Pb atoms. There are one shorter (3.16 Å) and two longer (3.18 Å) Pb–Pb bond lengths.