cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1311653
title: Materials Data on K5La4Si4O16F by Materials Project

description: K5La4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.93 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.93 Å) and four longer (2.96 Å) K–O bond lengths. Both K–F bond lengths are 2.79 Å. La3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.47–2.82 Å. The La–F bond length is 2.78 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+, one La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one Si4+ atom. F1- is bonded to two equivalent K1+ and four equivalent La3+ atoms to form distorted corner-sharing FK2La4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1311654
title: Materials Data on K3TaF8 by Materials Project

description: K3TaF8 crystallizes in the hexagonal P6_3mc 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 2.70–2.93 Å. Ta5+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There is three shorter (1.97 Å) and four longer (1.99 Å) Ta–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent K1+ atoms to form face-sharing FK6 octahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Ta5+ atom.
DOI: 10.17188/1311655
title: Materials Data on K8Zr6BBr20 by Materials Project

description: K8Zr6BBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are one shorter (3.16 Å) and three longer (3.34 Å) K–Br bond lengths. Zr+2.50+ is bonded to one B3- and five Br1- atoms to form a mixture of corner and edge-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.33 Å. There are four shorter (2.75 Å) and one longer (2.92 Å) Zr–Br bond lengths. B3- is bonded to six equivalent Zr+2.50+ atoms to form BZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Zr+2.50+ atom to form distorted BrK4Zr square pyramids that share a cornercorner with one BZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent K1+ atoms to form corner-sharing BrK4 tetrahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.
DOI: 10.17188/1311656
title: Materials Data on LiMgB3(H9N)2 by Materials Project

description: LiMgB3(NH9)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Li1+ is bonded to six H+0.67+ atoms to form LiH6 octahedra that share corners with six equivalent BH4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.01 Å) Li–H bond length. Mg2+ is bonded to two N3- and six H+0.67+ atoms to form MgH6N2 hexagonal bipyramids that share edges with three equivalent BH4 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Mg–N bond lengths. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–H bond lengths. B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share corners with two equivalent LiH6 octahedra and an edgeedge with one MgH6N2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and three equivalent H+0.67+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Mg2+ and three equivalent H+0.67+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a bent 120 degrees geometry to one Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom.
DOI: 10.17188/1311658
title: Materials Data on Li3AsH36(SeN3)4 by Materials Project

description: (Li(NH3)4)3AsSe4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two AsSe4 clusters and six Li(NH3)4 clusters. In each AsSe4 cluster, As5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All As–Se bond lengths are 2.35 Å. Se2- is bonded in a single-bond geometry to one As5+ atom. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.17 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1311659
title: Materials Data on Rb2SbBr6 by Materials Project

description: (Rb)2SbBr6 is Fluorite structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four rubidium molecules and two SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. All Sb–Br bond lengths are 2.72 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom.
DOI: 10.17188/1311660
title: Materials Data on Sr17(Li2Hg3)3 by Materials Project

description: Sr17(Li2Hg3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li is bonded in a bent 150 degrees geometry to one Sr and two equivalent Hg atoms. The Li–Sr bond length is 3.49 Å. Both Li–Hg bond lengths are 2.83 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve equivalent Li and six equivalent Hg atoms. All Sr–Hg bond lengths are 3.85 Å. In the second Sr site, Sr is bonded in a distorted rectangular see-saw-like geometry to one Sr and four Hg atoms. The Sr–Sr bond length is 4.32 Å. There are a spread of Sr–Hg bond distances ranging from 3.40–3.52 Å. In the third Sr site, Sr is bonded to twelve Sr atoms to form corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.17 Å. In the fourth Sr site, Sr is bonded in a distorted square co-planar geometry to two equivalent Sr and four equivalent Hg atoms. All Sr–Hg bond lengths are 3.49 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Li and five Sr atoms. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight Sr atoms.
DOI: 10.17188/1311661
title: Materials Data on RbTh3F13 by Materials Project

description: RbTh3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.18 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.52 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.24–2.71 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Th4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Th4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Th4+ atoms.
DOI: 10.17188/1311662
title: Materials Data on Er2(Ga3Co)3 by Materials Project

description: Er2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.95–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.48–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.55 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.78 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Co, and six Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, three Co, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, three Co, and five Ga atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Ga–Ga bond lengths.
DOI: 10.17188/1311663
title: Materials Data on Gd4Ga16Co3 by Materials Project

description: Gd4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with eight equivalent GdGa12 cuboctahedra, edges with two equivalent GaGd4Ga8 cuboctahedra, faces with two equivalent GaGd4Ga8 cuboctahedra, faces with five equivalent GdGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Gd–Ga bond distances ranging from 3.01–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaGd4Ga8 cuboctahedra and faces with eight equivalent GdGa12 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Gd, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded to four equivalent Gd and eight Ga atoms to form distorted GaGd4Ga8 cuboctahedra that share corners with four equivalent GaGd4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent GdGa12 cuboctahedra, a faceface with one GaGd4Ga8 cuboctahedra, and faces with four equivalent GdGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.88 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. The Ga–Ga bond length is 2.99 Å.
DOI: 10.17188/1311667
title: Materials Data on La3MnAlS7 by Materials Project

description: La3MnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.40 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.55 Å) and three longer (2.64 Å) Mn–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Al3+ atom.
DOI: 10.17188/1311668
title: Materials Data on ReTeSeCl4 by Materials Project

description: ReTeSeCl4 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two ReTeSeCl4 clusters. Re7+ is bonded in a 5-coordinate geometry to one Te1-, three equivalent Se2-, and two Cl1- atoms. The Re–Te bond length is 2.79 Å. There are a spread of Re–Se bond distances ranging from 2.45–2.47 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Re–Cl bond lengths. Te1- is bonded in a 2-coordinate geometry to one Re7+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.38–2.85 Å. Se2- is bonded in a 10-coordinate geometry to three equivalent Re7+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom.
DOI: 10.17188/1311669
title: Materials Data on La3ScBeS7 by Materials Project

description: BeLa3ScS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. All Be–S bond lengths are 2.13 Å. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.49 Å. Sc3+ is bonded to six equivalent S2- atoms to form face-sharing ScS6 octahedra. There are three shorter (2.56 Å) and three longer (2.58 Å) Sc–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1311670
title: Materials Data on CeB2C by Materials Project

description: CeB2C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. All Ce–C bond lengths are 2.53 Å. In the second Ce4+ site, Ce4+ is bonded to six equivalent C4- atoms to form distorted corner-sharing CeC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–C bond lengths are 2.68 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded to four Ce4+ and two equivalent B atoms to form a mixture of distorted edge and corner-sharing CCe4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–76°.
DOI: 10.17188/1311671
title: Materials Data on FeSCl7 by Materials Project

description: FeCl4SCl3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two FeCl4 clusters and four SCl3 clusters. In each FeCl4 cluster, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.22–2.50 Å. In the second Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.21–2.50 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In each SCl3 cluster, S4+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.01–2.04 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1311672
title: Materials Data on ReTeSCl4 by Materials Project

description: ReTeSCl4 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two ReTeSCl4 clusters. Re7+ is bonded in a 5-coordinate geometry to one Te1-, three equivalent S2-, and two Cl1- atoms. The Re–Te bond length is 2.78 Å. There are a spread of Re–S bond distances ranging from 2.33–2.35 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Re–Cl bond lengths. Te1- is bonded in a 2-coordinate geometry to one Re7+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.38–2.88 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Re7+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te1- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te1- atom.
DOI: 10.17188/1311673
title: Materials Data on La3NiBr3 by Materials Project

description: La3NiBr3 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ni and four equivalent Br atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. Both La–Ni bond lengths are 2.93 Å. There are two shorter (3.07 Å) and two longer (3.20 Å) La–Br bond lengths. In the second La site, La is bonded to two equivalent Ni and four Br atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are one shorter (2.63 Å) and one longer (2.93 Å) La–Ni bond lengths. There are a spread of La–Br bond distances ranging from 3.14–3.22 Å. Ni is bonded to six La atoms to form edge-sharing NiLa6 octahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four equivalent La atoms. In the second Br site, Br is bonded in a rectangular see-saw-like geometry to four La atoms.