cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269386
title: Materials Data on S4N3O2F by Materials Project

description: N3S4O2F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N3S4O2F clusters. there are three inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the second N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+4.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to one N+4.33+, two O2-, and one F1- atom. There is one shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. The S–F bond length is 1.61 Å. In the fourth S2- site, S2- is bonded in a single-bond geometry to one N+4.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1269387
title: Materials Data on AsSOF9 by Materials Project

description: AsF6SOF3 is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four trifluoro(hydroxy)-$l^{4}-sulfane molecules and four AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1269388
title: Materials Data on Tl2S by Materials Project

description: Tl2S is trigonal omega-like structured and crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three Tl2S sheets oriented in the (0, 0, 1) direction. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.00 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.01 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.06 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.91 Å) and two longer (2.99 Å) Tl–S bond lengths. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.93 Å) and one longer (3.05 Å) Tl–S bond lengths. In the sixth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.04 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the second S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the third S2- site, S2- is bonded to six Tl1+ atoms to form distorted edge-sharing STl6 octahedra. In the fourth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the fifth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra.
DOI: 10.17188/1269389
title: Materials Data on K2PbO2 by Materials Project

description: K2PbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.70 Å. In the second K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.92 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.73–2.86 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.70–2.90 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.14–2.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two equivalent Pb2+ atoms to form OK4Pb2 octahedra that share corners with three equivalent OK3Pb2 trigonal bipyramids and edges with eight OK4Pb2 octahedra. In the second O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with three equivalent OK5Pb octahedra, edges with four OK4Pb2 octahedra, and edges with three equivalent OK3Pb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–16°. In the third O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with three equivalent OK5Pb octahedra, a cornercorner with one OK3Pb2 trigonal bipyramid, edges with seven OK4Pb2 octahedra, and an edgeedge with one OK3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–16°. In the fourth O2- site, O2- is bonded to three K1+ and two equivalent Pb2+ atoms to form distorted OK3Pb2 trigonal bipyramids that share corners with four OK4Pb2 octahedra, edges with four OK5Pb octahedra, and an edgeedge with one OK3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–78°.
DOI: 10.17188/1269390
title: Materials Data on K2Pd(NO3)4 by Materials Project

description: K2Pd(NO3)4 crystallizes in the monoclinic P2_1/c 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 ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.37 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.20 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.24 Å) and one longer (1.33 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd2+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom.
DOI: 10.17188/1269391
title: Materials Data on CeB2ClO4 by Materials Project

description: CeB2O4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.92 Å. There are a spread of Ce–Cl bond distances ranging from 2.96–3.24 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one B3+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1269392
title: Materials Data on CoF2 (SG:136) 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: 10.17188/1269395
title: Materials Data on LaPb6ClO7 by Materials Project

description: LaPb6O7Cl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LaPb6O7Cl sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.21 Å) and three longer (2.45 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted edge-sharing PbCl2O3 square pyramids. There are one shorter (2.27 Å) and two longer (2.34 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.23 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.69 Å. Both Pb–Cl bond lengths are 3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form distorted OLaPb3 tetrahedra that share corners with six OLaPb3 tetrahedra and edges with three OLa2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of corner and edge-sharing OLa2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form a mixture of distorted corner and edge-sharing OLaPb3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of corner and edge-sharing OLa2Pb2 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to six Pb2+ atoms.
DOI: 10.17188/1269396
title: Materials Data on Nb2Sn2O7 by Materials Project

description: Sn2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.02 Å. Sn2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.76 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded to four equivalent Sn2+ atoms to form corner-sharing OSn4 tetrahedra.
DOI: 10.17188/1269397
title: Materials Data on BaNd2PtO5 by Materials Project

description: BaNd2PtO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a q6 geometry to ten O2- atoms. There are two shorter (3.00 Å) and eight longer (3.05 Å) Ba–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Pt2+ atom.
DOI: 10.17188/1269398
title: Materials Data on Rb4CO4 by Materials Project

description: Rb4CO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–2.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.27 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.68–2.84 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to two O2- atoms. There are one shorter (2.77 Å) and one longer (2.90 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.43–1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom.
DOI: 10.17188/1269399
title: Materials Data on In4GeS4 by Materials Project

description: Ge(InS)4 is Hittorf-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight germanium molecules and one InS framework. In the InS framework, there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of In–S bond distances ranging from 2.52–2.57 Å. In the second In1+ site, In1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All In–S bond lengths are 2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In1+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In1+ atoms.
DOI: 10.17188/1269401
title: Materials Data on LaSc3(BO3)4 by Materials Project

description: LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with six equivalent ScO6 pentagonal pyramids. All La–O bond lengths are 2.39 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with two equivalent LaO6 pentagonal pyramids and corners with four equivalent ScO6 pentagonal pyramids. There are a spread of Sc–O bond distances ranging from 2.08–2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom.
DOI: 10.17188/1269403
title: Materials Data on CaAlB3O7 by Materials Project

description: CaAlB3O7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded in a q6 geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.64 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There is two shorter (1.84 Å) and four longer (1.97 Å) Al–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three BO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of B–O bond distances ranging from 1.40–1.56 Å. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All B–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms.
DOI: 10.17188/1269404
title: Materials Data on Na2Zr(CuS2)2 by Materials Project

description: Na2Cu2ZrS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to seven S2- atoms to form distorted NaS7 pentagonal bipyramids that share corners with six equivalent ZrS6 octahedra, corners with seven equivalent CuS4 tetrahedra, an edgeedge with one ZrS6 octahedra, edges with four equivalent NaS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, a faceface with one ZrS6 octahedra, and faces with three equivalent NaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Na–S bond distances ranging from 2.87–3.21 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with twelve equivalent NaS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, edges with two equivalent NaS7 pentagonal bipyramids, edges with four equivalent CuS4 tetrahedra, and faces with two equivalent NaS7 pentagonal bipyramids. There are four shorter (2.61 Å) and two longer (2.62 Å) Zr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ZrS6 octahedra, corners with seven equivalent NaS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, edges with three equivalent NaS7 pentagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cu–S bond distances ranging from 2.29–2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.
DOI: 10.17188/1269405
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms.