cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652622
title: Materials Data on Cs2W3(S2O)4 by Materials Project

description: Cs2W3(S4O)2O2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Cs2W3(S4O)2 framework. In the Cs2W3(S4O)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.62–3.82 Å. The Cs–O bond length is 3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.53–3.87 Å. The Cs–O bond length is 2.98 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of W–S bond distances ranging from 2.20–2.35 Å. The W–O bond length is 2.16 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) W–S bond lengths. In the third W6+ site, W6+ is bonded in a distorted bent 150 degrees geometry to three S+1.50- and two O2- atoms. There are a spread of W–S bond distances ranging from 2.48–2.57 Å. There is one shorter (1.77 Å) and one longer (2.01 Å) W–O bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the second S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to one W6+ and one O2- atom. The S–O bond length is 2.47 Å. In the fourth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two Cs1+ and one W6+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cs1+, two W6+, and one O2- atom. The S–O bond length is 2.78 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two W6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two W6+, and two S+1.50- atoms.
DOI: 10.17188/1652624
title: Materials Data on CaMg7 by Materials Project

description: CaMg7 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, corners with twelve MgCa2Mg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.32 Å) Ca–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with fourteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.39 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with six equivalent CaMg12 cuboctahedra, and faces with fourteen MgCa2Mg10 cuboctahedra.
DOI: 10.17188/1652626
title: Materials Data on NaMn2Mo2H3O10 by Materials Project

description: NaMo2Mn2H3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.54–2.58 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Mn–O bond distances ranging from 2.19–2.24 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded to two equivalent Mn2+ and two H1+ atoms to form distorted corner-sharing OMn2H2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Mn2+ atom.
DOI: 10.17188/1652627
title: Materials Data on SmTiFe11 by Materials Project

description: SmFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with twelve FeSm2TiFe9 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight equivalent FeSm2TiFe9 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, and faces with eight equivalent FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.58–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, and eight Fe atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are two shorter (2.61 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.94 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.46 Å.
DOI: 10.17188/1652628
title: Materials Data on TaMn2Si by Materials Project

description: TaMn2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaMn2Si ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mn atoms. Both Ta–Mn bond lengths are 2.32 Å. Mn is bonded in a linear geometry to one Ta and one Si atom. The Mn–Si bond length is 2.37 Å. Si is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1652629
title: Materials Data on KBaAsSe3 by Materials Project

description: KBaAsSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.89 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.66 Å. As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.48 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As3+ atom. In the second Se2- site, Se2- is bonded to one K1+, four equivalent Ba2+, and one As3+ atom to form a mixture of distorted corner and edge-sharing SeKBa4As octahedra. The corner-sharing octahedra tilt angles range from 25–36°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As3+ atom.
DOI: 10.17188/1652630
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.13 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.22 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.21 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.83 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.67 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.79 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms.
DOI: 10.17188/1652631
title: Materials Data on Pd(NCl3)2 by Materials Project

description: PdCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four PdCl6 clusters. In each PdCl6 cluster, Pd4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.32 Å. Cl1- is bonded in a single-bond geometry to one Pd4+ atom.
DOI: 10.17188/1652632
title: Materials Data on TmTl(MoO4)2 by Materials Project

description: TmTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.22–2.25 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There is one shorter (1.75 Å) and three longer (1.82 Å) Mo–O bond length. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.69–3.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, one Mo6+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+, one Mo6+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1652633
title: Materials Data on MgFe6Sb10(IO3)6 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: 10.17188/1652634
title: Materials Data on K3Fe5F15 by Materials Project

description: K3Fe5F15 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share faces with two equivalent KF12 cuboctahedra and faces with eight FeF6 octahedra. There are a spread of K–F bond distances ranging from 2.87–2.90 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.09 Å. There are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Fe–F bond distances ranging from 1.93–2.02 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Fe–F bond distances ranging from 2.01–2.06 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Fe–F bond distances ranging from 2.01–2.15 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+ and two Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+ and two Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two equivalent Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two equivalent Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Fe+2.40+ atoms.
DOI: 10.17188/1652635
title: Materials Data on NdScSb by Materials Project

description: NdScSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are four shorter (3.26 Å) and one longer (3.27 Å) Nd–Sb bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.05 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Nd and four equivalent Sc atoms.
DOI: 10.17188/1652636
title: Materials Data on Mg2CdPd by Materials Project

description: Mg2PdCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cd atoms. All Mg–Pd bond lengths are 2.88 Å. All Mg–Cd bond lengths are 2.88 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1652637
title: Materials Data on LaTiNO2 by Materials Project

description: LaTiO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to three equivalent N3- and eight equivalent O2- atoms. There are one shorter (2.43 Å) and two longer (2.80 Å) La–N bond lengths. There are four shorter (2.62 Å) and four longer (3.02 Å) La–O bond lengths. Ti4+ is bonded to two equivalent N3- and four equivalent O2- atoms to form corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. Both Ti–N bond lengths are 2.03 Å. All Ti–O bond lengths are 1.99 Å. N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ti4+ atoms. O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1652638
title: Materials Data on Zn3P6H6O19 by Materials Project

description: (ZnP2(HO3)2)6O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six water molecules and one ZnP2(HO3)2 framework. In the ZnP2(HO3)2 framework, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PHO3 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom.
DOI: 10.17188/1652639
title: Materials Data on Ti3Fe2P6WO24 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: 10.17188/1652640
title: Materials Data on ErAlNi4 by Materials Project

description: ErNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.17 Å. All Er–Al bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.86 Å. Both Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiEr4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Ni atoms.