cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281818
title: Materials Data on AlBiCl6 by Materials Project

description: AlBiCl6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AlBiCl6 sheet oriented in the (-1, 0, 2) direction. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. Bi3+ is bonded in a 6-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.45–3.42 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.
DOI: 10.17188/1281819
title: Materials Data on YbIn4Rh by Materials Project

description: YbRhIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to one Rh and twelve In atoms. The Yb–Rh bond length is 3.02 Å. There are a spread of Yb–In bond distances ranging from 3.29–3.72 Å. Rh is bonded in a 9-coordinate geometry to one Yb and eight In atoms. There are a spread of Rh–In bond distances ranging from 2.64–2.92 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Yb and two equivalent Rh atoms. In the second In site, In is bonded in a linear geometry to two equivalent Yb and two equivalent Rh atoms. In the third In site, In is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb and two equivalent Rh atoms.
DOI: 10.17188/1281820
title: Materials Data on Ce3(Ge3Pd10)2 by Materials Project

description: Ce3Pd20Ge6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve equivalent Pd atoms to form distorted CePd12 cuboctahedra that share edges with twenty-four PdCeGe3Pd6 tetrahedra and faces with eight CePd16 tetrahedra. All Ce–Pd bond lengths are 3.09 Å. In the second Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra, edges with twelve equivalent PdCeGe3Pd6 tetrahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCeGe3Pd6 tetrahedra. There are four shorter (2.87 Å) and twelve longer (3.41 Å) Ce–Pd bond lengths. In the third Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra, edges with twelve equivalent PdCeGe3Pd6 tetrahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCeGe3Pd6 tetrahedra. There are four shorter (2.88 Å) and twelve longer (3.42 Å) Ce–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to one Ce, six equivalent Pd, and three equivalent Ge atoms to form PdCeGe3Pd6 tetrahedra that share corners with three equivalent PdCeGe3Pd6 tetrahedra, edges with three equivalent CePd12 cuboctahedra, edges with three equivalent CePd16 tetrahedra, edges with three equivalent PdCeGe3Pd6 tetrahedra, a faceface with one CePd16 tetrahedra, and faces with six PdCeGe3Pd6 tetrahedra. All Pd–Pd bond lengths are 3.08 Å. All Pd–Ge bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three Ce, nine Pd, and two equivalent Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.10 Å. Both Pd–Ge bond lengths are 2.49 Å. In the third Pd site, Pd is bonded to one Ce, six equivalent Pd, and three equivalent Ge atoms to form PdCeGe3Pd6 tetrahedra that share corners with three equivalent PdCeGe3Pd6 tetrahedra, edges with three equivalent CePd12 cuboctahedra, edges with three equivalent CePd16 tetrahedra, edges with three equivalent PdCeGe3Pd6 tetrahedra, a faceface with one CePd16 tetrahedra, and faces with six PdCeGe3Pd6 tetrahedra. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1281821
title: Materials Data on CuCSN by Materials Project

description: CuSCN crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to one N3- and three equivalent S2- atoms to form corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.91 Å. All Cu–S bond lengths are 2.34 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.67 Å. N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. S2- is bonded to three equivalent Cu1+ and one C4+ atom to form corner-sharing SCu3C tetrahedra.
DOI: 10.17188/1281822
title: Materials Data on Eu3Ga2 by Materials Project

description: Eu3Ga2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.13–3.52 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.34–3.49 Å. Ga is bonded in a 10-coordinate geometry to nine Eu and one Ga atom. The Ga–Ga bond length is 2.58 Å.
DOI: 10.17188/1281823
title: Materials Data on Li13Si4 by Materials Project

description: Li13Si4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to one Li and four Si atoms. The Li–Li bond length is 2.78 Å. There are a spread of Li–Si bond distances ranging from 2.80–3.03 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to six Li and five Si atoms. There are a spread of Li–Li bond distances ranging from 2.55–2.77 Å. There are a spread of Li–Si bond distances ranging from 2.71–2.93 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and four Si atoms. There are a spread of Li–Si bond distances ranging from 2.66–2.89 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to one Li and two equivalent Si atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Li–Si bond lengths. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three Si atoms. There are two shorter (2.64 Å) and one longer (2.65 Å) Li–Si bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three Si atoms. There are one shorter (2.69 Å) and two longer (2.75 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a linear geometry to two equivalent Li and two equivalent Si atoms. Both Li–Si bond lengths are 2.50 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to ten Li and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to twelve Li atoms.
DOI: 10.17188/1281824
title: Materials Data on Ge3N4 by Materials Project

description: Ge3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.84–1.86 Å. In the second Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.86 Å) Ge–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms.
DOI: 10.17188/1281825
title: Materials Data on EuPPt by Materials Project

description: EuPtP is hexagonal omega structure-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of face and edge-sharing EuP6Pt6 cuboctahedra. All Eu–Pt bond lengths are 3.24 Å. All Eu–P bond lengths are 3.22 Å. In the second Eu3+ site, Eu3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of face and edge-sharing EuP6Pt6 cuboctahedra. All Eu–Pt bond lengths are 3.20 Å. All Eu–P bond lengths are 3.22 Å. Pt2- is bonded in a 9-coordinate geometry to six Eu3+ and three equivalent P1- atoms. All Pt–P bond lengths are 2.39 Å. P1- is bonded in a 3-coordinate geometry to six Eu3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1281826
title: Materials Data on Gd3Se4 by Materials Project

description: Gd3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Gd is bonded to eight equivalent Se atoms to form a mixture of distorted corner, edge, and face-sharing GdSe8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.12 Å) Gd–Se bond lengths. Se is bonded to six equivalent Gd atoms to form a mixture of distorted corner, edge, and face-sharing SeGd6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°.
DOI: 10.17188/1281827
title: Materials Data on Eu(CoSi)2 by Materials Project

description: EuCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Eu–Si bond lengths are 3.10 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.30 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Eu3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.66 Å.
DOI: 10.17188/1281829
title: Materials Data on Cr(GaS2)2 by Materials Project

description: Cr(GaS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with twelve equivalent GaS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cr–S bond lengths are 2.19 Å. Ga3+ is bonded to six equivalent S2- atoms to form GaS6 octahedra that share corners with six equivalent CrS4 tetrahedra and edges with six equivalent GaS6 octahedra. All Ga–S bond lengths are 2.53 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr2+ and three equivalent Ga3+ atoms.
DOI: 10.17188/1281830
title: Materials Data on Eu(MnGe)2 by Materials Project

description: EuMn2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Mn and eight equivalent Ge atoms. All Eu–Mn bond lengths are 3.21 Å. All Eu–Ge bond lengths are 3.05 Å. Mn is bonded to four equivalent Eu and four equivalent Ge atoms to form a mixture of edge, face, and corner-sharing MnEu4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.33 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.54 Å.
DOI: 10.17188/1281831
title: Materials Data on YInNi by Materials Project

description: YNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.95 Å) and one longer (3.09 Å) Y–Ni bond lengths. There are two shorter (3.14 Å) and four longer (3.29 Å) Y–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Ni–In bond lengths are 2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Ni–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Ni atoms.
DOI: 10.17188/1281832
title: Materials Data on Sr3ZnIrO6 by Materials Project

description: Sr3ZnIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.74 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with two equivalent ZnO6 pentagonal pyramids. All Ir–O bond lengths are 2.04 Å. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. All Zn–O bond lengths are 2.23 Å. O2- is bonded to four equivalent Sr2+, one Ir4+, and one Zn2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4ZnIr octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1281834
title: Materials Data on Ga2Se3 by Materials Project

description: Ga2Se3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.64–3.25 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.27–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ga3+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to two Ga3+ and one Se2- atom.
DOI: 10.17188/1281835
title: Materials Data on CsNiC3(SN)3 by Materials Project

description: CsNiC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to three N3- and five S2- atoms. There are a spread of Cs–N bond distances ranging from 3.23–3.51 Å. There are a spread of Cs–S bond distances ranging from 3.57–3.84 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted octahedral geometry to two equivalent N3- and four S2- atoms. Both Ni–N bond lengths are 1.97 Å. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded in a distorted octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Ni–N bond lengths. Both Ni–S bond lengths are 2.53 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ni2+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ni2+, and one C4+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cs1+, one Ni2+, one C4+, and one S2- atom. The N–S bond length is 3.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ni2+, one C4+, and one N3- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ni2+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+, one Ni2+, and one C4+ atom.
DOI: 10.17188/1281836
title: Materials Data on Ba6In5N by Materials Project

description: Ba6In5N crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba is bonded in a distorted single-bond geometry to five In and one N atom. There are a spread of Ba–In bond distances ranging from 3.58–3.90 Å. The Ba–N bond length is 2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Ba and four In atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent In atoms. N is bonded in an octahedral geometry to six equivalent Ba atoms.
DOI: 10.17188/1281837
title: Materials Data on NdInPt by Materials Project

description: NdPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.11 Å) and one longer (3.19 Å) Nd–Pt bond lengths. There are two shorter (3.32 Å) and four longer (3.46 Å) Nd–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Pt–In bond lengths are 2.82 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent In atoms. All Pt–In bond lengths are 2.95 Å. In is bonded in a 4-coordinate geometry to six equivalent Nd and four Pt atoms.
DOI: 10.17188/1281838
title: Materials Data on Th(GeRu)2 by Materials Project

description: Th(RuGe)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Ru and eight Ge atoms. There are a spread of Th–Ru bond distances ranging from 3.29–3.31 Å. There are a spread of Th–Ge bond distances ranging from 3.29–3.34 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Th and four Ge atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Th and four Ge atoms. There are three shorter (2.46 Å) and one longer (2.47 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Th, four Ru, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Th, four Ru, and one Ge atom.
DOI: 10.17188/1281839
title: Materials Data on Sc6Pb5 by Materials Project

description: Sc6Pb5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Sc–Pb bond distances ranging from 2.96–3.15 Å. In the second Sc site, Sc is bonded to seven Pb atoms to form a mixture of distorted edge, corner, and face-sharing ScPb7 pentagonal bipyramids. There are a spread of Sc–Pb bond distances ranging from 2.91–3.45 Å. In the third Sc site, Sc is bonded to seven Pb atoms to form a mixture of distorted edge, corner, and face-sharing ScPb7 pentagonal bipyramids. There are a spread of Sc–Pb bond distances ranging from 2.89–3.36 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven Sc atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to eight Sc atoms.
DOI: 10.17188/1281840
title: Materials Data on Mg3In by Materials Project

description: Mg3In crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two In atoms. Both Mg–Mg bond lengths are 3.10 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and three In atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–In bond distances ranging from 3.07–3.47 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to nine Mg and one In atom. The In–In bond length is 2.92 Å. In the second In site, In is bonded in a 7-coordinate geometry to six Mg and one In atom.