cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286257
title: Materials Data on Ca(CdAs)2 by Materials Project

description: CaCd2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Ca–As bond lengths are 3.09 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.74 Å) and one longer (2.89 Å) Cd–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Cd4 pentagonal bipyramids.
DOI: 10.17188/1286258
title: Materials Data on Al4P3(HO5)3 by Materials Project

description: Al4P3(HO5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Al–O bond distances ranging from 1.81–2.05 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Al–O bond distances ranging from 1.81–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There is two shorter (1.51 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one P5+ atom.
DOI: 10.17188/1286259
title: Materials Data on Li9Mn15O32 (SG:1) 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: 10.17188/1286261
title: Materials Data on Sr3(AlSi)2 by Materials Project

description: Al2Si2Sr3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight equivalent Al and four equivalent Si atoms to form a mixture of face and edge-sharing SrAl8Si4 cuboctahedra. All Sr–Al bond lengths are 3.45 Å. All Sr–Si bond lengths are 3.62 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Si atoms. Both Sr–Al bond lengths are 3.32 Å. There are four shorter (3.32 Å) and one longer (3.38 Å) Sr–Si bond lengths. Al is bonded in a 2-coordinate geometry to six Sr, one Al, and two equivalent Si atoms. The Al–Al bond length is 2.58 Å. Both Al–Si bond lengths are 2.52 Å. Si is bonded in a 2-coordinate geometry to seven Sr and two equivalent Al atoms.
DOI: 10.17188/1286262
title: Materials Data on Sr4Mn2CoO9 (SG:150) 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: 10.17188/1286265
title: Materials Data on Li7Mn11O24 (SG:12) 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: 10.17188/1286271
title: Materials Data on Al2NiO4 (SG:1) 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: 10.17188/1286272
title: Materials Data on MgB2H6O7 by Materials Project

description: MgB2H6O7 crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.
DOI: 10.17188/1286273
title: Materials Data on K2HS2NO6 by Materials Project

description: (KSO3)2NH crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one KSO3 framework. In the KSO3 framework, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.32 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one S2+ atom.
DOI: 10.17188/1286274
title: Materials Data on BeH8(NO5)2 by Materials Project

description: BeH8(NO5)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Be–O bond lengths are 1.62 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first 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 second 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 (1.67 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms.
DOI: 10.17188/1286275
title: Materials Data on H2RhN2Cl5O by Materials Project

description: RhH2OCl5N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four pentachlororhodium;hydrate molecules.
DOI: 10.17188/1286277
title: Materials Data on H4CS(NO)2 by Materials Project

description: H2NCNHSO2H crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four methanediamine molecules and four sulfur dioxide molecules.
DOI: 10.17188/1286278
title: Materials Data on PH4N(OF)2 by Materials Project

description: NH4PO2F2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four phosphorodifluoridic acid molecules.
DOI: 10.17188/1286279
title: Materials Data on PH6N3O by Materials Project

description: PN3H6O is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphoramide molecules. P5+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There are a spread of P–N bond distances ranging from 1.64–1.67 Å. The P–O bond length is 1.51 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1286280
title: Materials Data on H10S(NO2)2 by Materials Project

description: (NH4)2H2OSO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, four sulfur trioxide molecules, and four water molecules.
DOI: 10.17188/1286281
title: Materials Data on K3HPtS2(ClO3)2 by Materials Project

description: K3PtHS2(O3Cl)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.04 Å. There are one shorter (3.38 Å) and one longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted edge-sharing KCl4O2 pentagonal pyramids. Both K–O bond lengths are 2.76 Å. There are two shorter (3.18 Å) and two longer (3.20 Å) K–Cl bond lengths. Pt6+ is bonded in an L-shaped geometry to two equivalent Cl1- atoms. Both Pt–Cl bond lengths are 2.41 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S2+ atom. Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Pt6+ atom.
DOI: 10.17188/1286282
title: Materials Data on PH4NO3 by Materials Project

description: NH4PO3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and four unii-3le9np06e7 molecules.
DOI: 10.17188/1286283
title: Materials Data on ZnCoH18N6Cl5 by Materials Project

description: (Co(NH3)6)2(ZnCl4)2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, and four ZnCl4 clusters. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1286284
title: Materials Data on Mn3PtN by Materials Project

description: Mn3PtN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Pt and two equivalent N atoms. All Mn–Pt bond lengths are 2.79 Å. Both Mn–N bond lengths are 1.97 Å. Pt is bonded to twelve equivalent Mn atoms to form PtMn12 cuboctahedra that share corners with twelve equivalent PtMn12 cuboctahedra, faces with six equivalent PtMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent PtMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1286285
title: Materials Data on BH2OF3 by Materials Project

description: BH2OF3 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boron trifluoride ,hydrate molecules. B3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The B–O bond length is 1.55 Å. There are a spread of B–F bond distances ranging from 1.38–1.41 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a trigonal non-coplanar geometry to one B3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one B3+ atom.
DOI: 10.17188/1286286
title: Materials Data on P2H10S4N2O by Materials Project

description: (NH4)2(PS2)2H2O crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of eight ammonium molecules; eight phosphonodithious acid(8ci,9ci) molecules; and four water molecules.
DOI: 10.17188/1286287
title: Materials Data on H10S(NO)4 by Materials Project

description: (NH2)2N2H6SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and four azane; sulfuric acid molecules.
DOI: 10.17188/1286288
title: Materials Data on Na6H2Pd(S2O7)2 by Materials Project

description: Pd(Na3HS2O7)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of eight palladium molecules and one Na3HS2O7 framework. In the Na3HS2O7 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. 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 S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom.
DOI: 10.17188/1286289
title: Materials Data on H6CN3Cl by Materials Project

description: CH6ClN3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight guanidinium molecules and eight hydrochloric acid molecules.
DOI: 10.17188/1286290
title: Materials Data on CaScSi3HO9 by Materials Project

description: CaScSi3HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.31 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Sc3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.