cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683682
title: Materials Data on V3CrNi2(PO4)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: 10.17188/1683683
title: Materials Data on Sr2TaMnO6 by Materials Project

description: Sr2TaMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent MnO6 octahedra. All Sr–O bond lengths are 2.84 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and one Mn3+ atom.
DOI: 10.17188/1683684
title: Materials Data on SmCrTeO6 by Materials Project

description: SmCrTeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. All Sm–O bond lengths are 2.38 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent SmO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cr–O bond lengths are 2.02 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent SmO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1683685
title: Materials Data on TeNO4 by Materials Project

description: NOTeO3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two nitroxyl molecules and one TeO3 ribbon oriented in the (1, 0, 0) direction. In the TeO3 ribbon, Te is bonded to five O atoms to form distorted edge-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.82–2.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the second O site, O is bonded in a single-bond geometry to one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms.
DOI: 10.17188/1683686
title: Materials Data on BaSr2Tm6O12 by Materials Project

description: BaSr2Tm6O12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.77 Å) and six longer (3.12 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.57 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with twelve TmO6 octahedra, edges with three equivalent TmO6 octahedra, and faces with two equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–78°. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent SrO6 pentagonal pyramids, edges with four TmO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Tm–O bond distances ranging from 2.21–2.34 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent SrO6 pentagonal pyramids, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tm3 square pyramids.
DOI: 10.17188/1683687
title: Materials Data on CeSi3Rh by Materials Project

description: CeRhSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to five equivalent Rh and twelve Si atoms. There are one shorter (3.34 Å) and four longer (3.37 Å) Ce–Rh bond lengths. There are eight shorter (3.10 Å) and four longer (3.37 Å) Ce–Si bond lengths. Rh is bonded in a 5-coordinate geometry to five equivalent Ce and five Si atoms. There are one shorter (2.36 Å) and four longer (2.37 Å) Rh–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ce, one Rh, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ce, two equivalent Rh, and two equivalent Si atoms.
DOI: 10.17188/1683689
title: Materials Data on TiCuNi by Materials Project

description: TiNiCu is Titanium Disilicide-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to five equivalent Ni and five equivalent Cu atoms. There are four shorter (2.54 Å) and one longer (2.72 Å) Ti–Ni bond lengths. There are one shorter (2.58 Å) and four longer (2.61 Å) Ti–Cu bond lengths. Ni is bonded in a 10-coordinate geometry to five equivalent Ti and five equivalent Cu atoms. There are four shorter (2.59 Å) and one longer (2.61 Å) Ni–Cu bond lengths. Cu is bonded in a 10-coordinate geometry to five equivalent Ti and five equivalent Ni atoms.
DOI: 10.17188/1683690
title: Materials Data on Be12Fe by Materials Project

description: Be12Fe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Fe atoms to form distorted BeBe10Fe2 cuboctahedra that share corners with ten equivalent BeBe10Fe2 cuboctahedra, edges with four equivalent BeBe10Fe2 cuboctahedra, faces with four equivalent FeBe20 cuboctahedra, and faces with six equivalent BeBe10Fe2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.04–2.17 Å. Both Be–Fe bond lengths are 2.73 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Fe atoms. There are a spread of Be–Be bond distances ranging from 2.12–2.35 Å. Both Be–Fe bond lengths are 2.53 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to thirteen Be and one Fe atom. There are one shorter (2.20 Å) and four longer (2.57 Å) Be–Be bond lengths. The Be–Fe bond length is 2.47 Å. Fe is bonded to twenty Be atoms to form distorted FeBe20 cuboctahedra that share corners with eight equivalent FeBe20 cuboctahedra, faces with two equivalent FeBe20 cuboctahedra, and faces with sixteen equivalent BeBe10Fe2 cuboctahedra.
DOI: 10.17188/1683691
title: Materials Data on Cr2CdH14(NO2)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: 10.17188/1683692
title: Materials Data on LiNiPO4 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: 10.17188/1683693
title: Materials Data on BaNdCo2O5 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: 10.17188/1683694
title: Materials Data on K3Ge7O20 by Materials Project

description: K3Ge7O20 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are eight shorter (3.15 Å) and four longer (3.17 Å) K–O bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with three equivalent GeO4 tetrahedra and edges with three equivalent GeO6 octahedra. There is three shorter (1.85 Å) and three longer (2.00 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four equivalent O atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.76 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K and two Ge atoms. In the third O site, O is bonded in a trigonal planar geometry to three equivalent K atoms.
DOI: 10.17188/1683695
title: Materials Data on Sr3MoN3 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: 10.17188/1683696
title: Materials Data on La5Al2Ru3 by Materials Project

description: La5Ru3Al2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to four equivalent Ru and four equivalent Al atoms. There are two shorter (2.82 Å) and two longer (3.40 Å) La–Ru bond lengths. There are two shorter (3.30 Å) and two longer (3.39 Å) La–Al bond lengths. In the second La site, La is bonded to three equivalent Ru and one Al atom to form distorted corner-sharing LaAlRu3 tetrahedra. All La–Ru bond lengths are 2.97 Å. The La–Al bond length is 3.24 Å. Ru is bonded in a 8-coordinate geometry to six La and two equivalent Al atoms. Both Ru–Al bond lengths are 2.65 Å. Al is bonded in a 3-coordinate geometry to seven La and three equivalent Ru atoms.
DOI: 10.17188/1683697
title: Materials Data on NaAlS2O19 by Materials Project

description: NaAlS2O17O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four oxygen molecules and one NaAlS2O17 framework. In the NaAlS2O17 framework, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. Al is bonded in a square co-planar geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.79–2.54 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1683698
title: Materials Data on CsCr3O8 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: 10.17188/1683700
title: Materials Data on YNi3Sn2 by Materials Project

description: YNi3Sn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to nine Ni and nine Sn atoms. There are six shorter (3.17 Å) and three longer (3.29 Å) Y–Ni bond lengths. There are six shorter (3.42 Å) and three longer (3.53 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (3.02 Å) and six longer (3.47 Å) Y–Ni bond lengths. All Y–Sn bond lengths are 3.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Y, three Ni, and four Sn atoms. All Ni–Ni bond lengths are 2.70 Å. There are a spread of Ni–Sn bond distances ranging from 2.50–2.60 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four equivalent Ni, and four Sn atoms. There are two shorter (2.58 Å) and two longer (2.66 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Y and six Ni atoms.
DOI: 10.17188/1683701
title: Materials Data on Li5Fe2P2(CO7)2 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: 10.17188/1683702
title: Materials Data on NaLiB2(H5N)2 by Materials Project

description: NaLiB2(NH5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two NaLiB2(NH5)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Na–N bond length is 2.39 Å. There are a spread of Na–H bond distances ranging from 2.26–2.53 Å. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.08–2.31 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.56 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Na1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+, one Li1+, and one B3- 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 distorted single-bond geometry to one Na1+, one Li1+, and one B3- 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 distorted trigonal non-coplanar geometry to two equivalent Na1+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the ninth H1+ site, H1+ is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the tenth H1+ site, H1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom.
DOI: 10.17188/1683703
title: Materials Data on Na6U2Mo4O21 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: 10.17188/1683704
title: Materials Data on Mg5In by Materials Project

description: Mg5In crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent InMg10In2 cuboctahedra, edges with ten MgMg10In2 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent InMg10In2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.24 Å. All Mg–In bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent InMg10In2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg8In4 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–In bond lengths are 3.21 Å. In is bonded to ten Mg and two equivalent In atoms to form distorted InMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both In–In bond lengths are 3.22 Å.
DOI: 10.17188/1683705
title: Materials Data on Fe6O7F5 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: 10.17188/1683706
title: Materials Data on AmP 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: 10.17188/1683707
title: Materials Data on Ti2TlC by Materials Project

description: Ti2TlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Tl and three equivalent C atoms. All Ti–Tl bond lengths are 3.07 Å. All Ti–C bond lengths are 2.14 Å. Tl is bonded to six equivalent Ti and six equivalent Tl atoms to form TlTi6Tl6 cuboctahedra that share corners with six equivalent TlTi6Tl6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent TlTi6Tl6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with six equivalent TlTi6Tl6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All Tl–Tl bond lengths are 3.18 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent TlTi6Tl6 cuboctahedra, edges with six equivalent TlTi6Tl6 cuboctahedra, and edges with six equivalent CTi6 octahedra.
DOI: 10.17188/1683708
title: Materials Data on DyYFe4 by Materials Project

description: DyYFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Dy–Fe bond lengths are 3.03 Å. Y is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Y–Fe bond lengths are 3.03 Å. Fe is bonded to three equivalent Dy, three equivalent Y, and six equivalent Fe atoms to form a mixture of edge, corner, and face-sharing FeDy3Y3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å.