cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738600
title: Materials Data on Sb2AsAuXeF14 by Materials Project

description: XeAuAsF3Sb2F11 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and four XeAuAsF3 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeAuAsF3 cluster, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.67 Å. Au is bonded in a linear geometry to one Xe and one As atom. The Au–As bond length is 2.35 Å. As is bonded in a 4-coordinate geometry to one Au and three F atoms. All As–F bond lengths are 1.72 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1738603
title: Materials Data on Ge3NO6 by Materials Project

description: (GeO2)6N2 crystallizes in the cubic I-43d space group. The structure is three-dimensional and consists of sixteen ammonia molecules and one GeO2 framework. In the GeO2 framework, Ge+3.67+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge+3.67+ atoms.
DOI: 10.17188/1738604
title: Materials Data on Ba4Pd3BrO6 by Materials Project

description: Ba4Pd3O6Br crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba is bonded to six equivalent O and two equivalent Br atoms to form a mixture of corner and face-sharing BaBr2O6 hexagonal bipyramids. All Ba–O bond lengths are 2.90 Å. Both Ba–Br bond lengths are 3.55 Å. Pd is bonded in a square co-planar geometry to four equivalent O atoms. All Pd–O bond lengths are 2.05 Å. O is bonded to four equivalent Ba and two equivalent Pd atoms to form a mixture of corner and face-sharing OBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Br is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1738605
title: Materials Data on YAgPd2 by Materials Project

description: YPd2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPd2Ag ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.39 Å. Pd is bonded in a linear geometry to one Y and one Ag atom. The Pd–Ag bond length is 2.68 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1738606
title: Materials Data on MgTiMoS4 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: 10.17188/1738607
title: Materials Data on HoMoC2 by Materials Project

description: HoMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to seven C4- atoms to form distorted HoC7 pentagonal bipyramids that share corners with four equivalent HoC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent HoC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent HoC7 pentagonal bipyramids. There are a spread of Ho–C bond distances ranging from 2.44–2.59 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent HoC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent HoC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.03–2.27 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Ho3+ and two equivalent Mo5+ atoms to form a mixture of face, edge, and corner-sharing CHo4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 11–60°. In the second C4- site, C4- is bonded to three equivalent Ho3+ and three equivalent Mo5+ atoms to form a mixture of face, edge, and corner-sharing CHo3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 11–60°.
DOI: 10.17188/1738608
title: Materials Data on KHo3F10 by Materials Project

description: KHo3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to sixteen F1- atoms to form distorted edge-sharing KF16 tetrahedra. There are four shorter (2.78 Å) and twelve longer (3.21 Å) K–F bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.20 Å) and four longer (2.36 Å) Ho–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Ho3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing FKHo3 tetrahedra.
DOI: 10.17188/1738609
title: Materials Data on Fe3Co(PO4)4 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: 10.17188/1738610
title: Materials Data on Pt(NO3)2 by Materials Project

description: Pt(NO3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Pt(NO3)2 sheets oriented in the (0, 0, 1) direction. Pt2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pt–O bond lengths are 2.15 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.29 Å. O2- is bonded in a bent 120 degrees geometry to one Pt2+ and one N5+ atom.
DOI: 10.17188/1738611
title: Materials Data on InCuTe2 by Materials Project

description: CuInTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu4 octahedra that share corners with six equivalent TeIn2Cu4 octahedra and edges with twelve TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738612
title: Materials Data on CsLiO by Materials Project

description: LiOCs crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiOCs sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (3.04 Å) and two longer (3.10 Å) Cs–O bond lengths. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There is two shorter (1.95 Å) and one longer (1.98 Å) Li–O bond length. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Li1+ atoms.
DOI: 10.17188/1738613
title: Materials Data on La2Fe14B by Materials Project

description: Fe14La2B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of La–Fe bond distances ranging from 3.08–3.31 Å. Both La–B bond lengths are 3.26 Å. In the second La site, La is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of La–Fe bond distances ranging from 3.09–3.39 Å. The La–B bond length is 2.93 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two La and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the second Fe site, Fe is bonded to four La and eight Fe atoms to form a mixture of corner and face-sharing FeLa4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent La, four Fe, and two equivalent B atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two La and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two La, seven Fe, and one B atom. The Fe–Fe bond length is 2.56 Å. The Fe–B bond length is 2.12 Å. In the sixth Fe site, Fe is bonded to three La and nine Fe atoms to form distorted FeLa3Fe9 cuboctahedra that share corners with fourteen FeLa2Fe10 cuboctahedra, edges with three FeLa3Fe9 cuboctahedra, and faces with twelve FeLa2Fe10 cuboctahedra. The Fe–Fe bond length is 2.44 Å. B is bonded in a 6-coordinate geometry to three La and six Fe atoms.
DOI: 10.17188/1738614
title: Materials Data on MgSn2 by Materials Project

description: MgSn2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.02–3.34 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.13–3.26 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Mg atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three Mg atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four Mg atoms.
DOI: 10.17188/1738615
title: Materials Data on Li3V5O12 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: 10.17188/1738617
title: Materials Data on Ba7TiN6 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: 10.17188/1738618
title: Materials Data on Ho2CuOs by Materials Project

description: Ho2OsCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Cu atoms. All Ho–Os bond lengths are 2.96 Å. All Ho–Cu bond lengths are 2.96 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1738619
title: Materials Data on Fe5(SiO4)3 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: 10.17188/1738620
title: Materials Data on LiMoIO6 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: 10.17188/1738621
title: Materials Data on Ba6Fe3Si8C2(ClO10)3 by Materials Project

description: Ba6Fe3Si8C2(O10Cl)3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eleven O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.67–3.24 Å. The Ba–Cl bond length is 3.10 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten O and two equivalent Cl atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.37 Å. Both Ba–Cl bond lengths are 3.10 Å. Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO5 square pyramids and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO5 square pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO5 square pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.29 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ba atoms. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ba, one Fe, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Ba and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, one Fe, and one Si atom. In the ninth O site, O is bonded in a linear geometry to two equivalent Ba and two Si atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three equivalent Fe atoms. Cl is bonded in a trigonal non-coplanar geometry to three Ba atoms.
DOI: 10.15468/mdyxj4
title: Taxonomical account of the Indian Cyzicid Ozestheria annandalei (Daday, 1913) (Branchiopoda: Spinicaudata) from peninsular India

description: This dataset contains the digitized treatments in Plazi based on the original journal article Padhye, Sameer M., Ingale, Prashant Arun, Vanjare, Avinash Isaac (2020): Taxonomical account of the Indian Cyzicid Ozestheria annandalei (Daday, 1913) (Branchiopoda: Spinicaudata) from peninsular India. Zootaxa 4852 (2): 246-250, DOI: https://doi.org/10.11646/zootaxa.4852.2.11
DOI: 10.17188/1738622
title: Materials Data on Fe4OF6 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: 10.17188/1738623
title: Materials Data on V3Co5O16 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: 10.17188/1738624
title: Materials Data on Ni(BrO6)2 by Materials Project

description: NiO6(BrO3)2 is Fluorite structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hypobromous acid;dihydrate molecules and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.82 Å. O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1738626
title: Materials Data on Na2ZrN2 by Materials Project

description: Na2ZrN2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Na2ZrN2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Na–N bond lengths are 2.41 Å. Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.26 Å. N3- is bonded to three equivalent Na1+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NNa3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738627
title: Materials Data on BaH6(C2O5)2 by Materials Project

description: BaH6(C2O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.00 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one C3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.
DOI: 10.17188/1738628
title: Materials Data on MnNb2Zn2O8 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: 10.17188/1738629
title: Materials Data on Mg3Fe2O5 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