cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277396
title: Materials Data on FeP3(HO2)6 by Materials Project

description: Fe(H2PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Fe–O bond lengths are 2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1277397
title: Materials Data on H10PtC(N4O)2 by Materials Project

description: PtCH10(N4O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PtCH10(N4O)2 clusters. Pt6+ is bonded to four N2- and two O2- atoms to form PtN4O2 octahedra that share a cornercorner with one CH3N tetrahedra. There are three shorter (2.08 Å) and one longer (2.10 Å) Pt–N bond lengths. There are one shorter (2.05 Å) and one longer (2.06 Å) Pt–O bond lengths. C4+ is bonded to one N2- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one PtN4O2 octahedra. The corner-sharing octahedral tilt angles are 62°. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one Pt6+ and one N2- atom. The N–N bond length is 1.22 Å. In the second N2- site, N2- is bonded in a linear geometry to two N2- atoms. The N–N bond length is 1.16 Å. In the third N2- site, N2- is bonded in a linear geometry to two N2- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the fourth N2- site, N2- is bonded in a trigonal non-coplanar geometry to one Pt6+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the fifth N2- site, N2- is bonded in a 4-coordinate geometry to one Pt6+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.05 Å. In the sixth N2- site, N2- is bonded in a bent 120 degrees geometry to one Pt6+ and one N2- atom. In the seventh N2- site, N2- is bonded in a single-bond geometry to one N2- atom. In the eighth N2- site, N2- is bonded in a single-bond geometry to one N2- atom. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pt6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pt6+ and one H1+ atom.
DOI: 10.17188/1277398
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Anatase-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1277399
title: Materials Data on RbMgP(H6O5)2 by Materials Project

description: RbMgP(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.20 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one P5+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one P5+, and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and two H1+ atoms.
DOI: 10.17188/1277401
title: Materials Data on K2ZnH12(SO7)2 by Materials Project

description: K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to one H1+ and seven O2- atoms to form distorted corner-sharing KHO7 hexagonal bipyramids. The K–H bond length is 2.73 Å. There are a spread of K–O bond distances ranging from 2.64–3.15 Å. Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.27 Å) Zn–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.60 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.34 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom.
DOI: 10.17188/1277402
title: Materials Data on BaCaCo4O7 (SG:33) 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: 10.17188/1277403
title: Materials Data on BN by Materials Project

description: BN is Boron Nitride-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of two BN sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.45 Å. N3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
DOI: 10.17188/1277404
title: Materials Data on CoSe by Materials Project

description: CoSe is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CoSe sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.31 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Co2+ atoms.
DOI: 10.17188/1277406
title: Materials Data on MnSe by Materials Project

description: MnSe is Vulcanite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one MnSe sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of distorted corner and edge-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.39 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Mn2+ atoms.
DOI: 10.17188/1277407
title: Materials Data on VSe by Materials Project

description: VSe is Vulcanite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one VSe sheet oriented in the (0, 0, 1) direction. V2+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All V–Se bond lengths are 2.50 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent V2+ atoms.
DOI: 10.17188/1277408
title: Materials Data on PH9C(NO)4 by Materials Project

description: CN4H7H2PO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four aminoguanidinium molecules and one H2PO4 sheet oriented in the (0, 1, 0) direction. In the H2PO4 sheet, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1277409
title: Materials Data on GaSi4H30C10Cl by Materials Project

description: Si(Si(CH3)3)3GaCH3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silicon molecules, twelve trimethylsilyl radical molecules, and two GaCH3Cl clusters. In each GaCH3Cl cluster, Ga3+ is bonded in a distorted trigonal non-coplanar geometry to one C4- and two equivalent Cl1- atoms. The Ga–C bond length is 1.98 Å. There are one shorter (2.45 Å) and one longer (2.47 Å) Ga–Cl bond lengths. C4- is bonded in a tetrahedral geometry to one Ga3+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1277410
title: Materials Data on NiAs3H3OF18 by Materials Project

description: NiAs3F18H3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen hydrate molecules and one NiAs3F18 framework. In the NiAs3F18 framework, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ni–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.73–1.83 Å. There are eleven 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 bent 150 degrees geometry to one Ni2+ and 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 bent 150 degrees geometry to one Ni2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ni2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1277411
title: Materials Data on CoP3H12NO7 (SG:14) 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: 10.17188/1277412
title: Materials Data on CuH12N2(Cl2O)2 by Materials Project

description: CuH4(OCl)2(NH4)2Cl2 crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two 10125-13-0 molecules, four ammonium molecules, and four hydrochloric acid molecules.
DOI: 10.17188/1277413
title: Materials Data on CdSi3PH27C9Br2 by Materials Project

description: CdBr2(Si(CH3)3)3P crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphine molecules, twelve trimethylsilyl radical molecules, and two CdBr2 clusters. In each CdBr2 cluster, Cd2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Cd–Br bond distances ranging from 2.58–2.76 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1277414
title: Materials Data on ZrTe5 by Materials Project

description: ZrTe5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ZrTe5 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Zr–Te bond distances ranging from 2.98–3.02 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1277415
title: Materials Data on AgCSN by Materials Project

description: AgSCN crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four AgSCN ribbons oriented in the (1, 0, 1) direction. Ag1+ is bonded in a 2-coordinate geometry to one N3- and one S2- atom. The Ag–N bond length is 2.11 Å. The Ag–S bond length is 2.42 Å. 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 1.65 Å. N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. S2- is bonded in a distorted water-like geometry to one Ag1+ and one C4+ atom.
DOI: 10.17188/1277418
title: Materials Data on Mg5Pd2 by Materials Project

description: Mg5Pd2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Pd atoms. There are one shorter (2.63 Å) and two longer (3.13 Å) Mg–Pd bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three Pd atoms. There are one shorter (2.42 Å) and two longer (2.95 Å) Mg–Pd bond lengths. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Mg–Pd bond lengths are 2.75 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Mg atoms. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms.
DOI: 10.17188/1277419
title: Materials Data on Te2Pd3Pb2 by Materials Project

description: Pd3Pb2Te2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Pd, four Pb, and two equivalent Te atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Pd–Pd bond lengths. There are two shorter (2.96 Å) and two longer (3.15 Å) Pd–Pb bond lengths. Both Pd–Te bond lengths are 2.64 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Pd, four Pb, and two equivalent Te atoms. There are a spread of Pd–Pb bond distances ranging from 3.03–3.45 Å. Both Pd–Te bond lengths are 2.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Pd and four equivalent Te atoms. All Pb–Te bond lengths are 3.57 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six Pd atoms. Te is bonded in a 6-coordinate geometry to three Pd and two equivalent Pb atoms.
DOI: 10.17188/1277420
title: Materials Data on K2NiF6 by Materials Project

description: K2NiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent NiF6 octahedra. All K–F bond lengths are 2.92 Å. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share faces with eight equivalent KF12 cuboctahedra. All Ni–F bond lengths are 1.80 Å. F1- is bonded in a single-bond geometry to four equivalent K1+ and one Ni4+ atom.