cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759631
title: Materials Data on Nd(Al5Os)2 by Materials Project

description: Nd(OsAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Os and sixteen Al atoms. All Nd–Os bond lengths are 3.49 Å. There are a spread of Nd–Al bond distances ranging from 3.19–3.70 Å. Os is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.77 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Nd and two equivalent Os atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Nd and two equivalent Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Nd and two equivalent Os atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to one Nd and two equivalent Os atoms.
DOI: 10.17188/1759632
title: Materials Data on Fe4O3F5 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: 10.17188/1759633
title: Materials Data on AgSbSeS by Materials Project

description: AgSbSeS is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- and two equivalent S2- atoms to form AgSe4S2 octahedra that share corners with six equivalent AgSe4S2 octahedra, edges with four equivalent AgSe4S2 octahedra, and edges with eight equivalent SbSe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Se bond lengths are 2.80 Å. Both Ag–S bond lengths are 2.89 Å. Sb3+ is bonded to two equivalent Se2- and four equivalent S2- atoms to form SbSe2S4 octahedra that share corners with six equivalent SbSe2S4 octahedra, edges with four equivalent SbSe2S4 octahedra, and edges with eight equivalent AgSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sb–Se bond lengths are 2.89 Å. All Sb–S bond lengths are 2.80 Å. Se2- is bonded to four equivalent Ag1+ and two equivalent Sb3+ atoms to form SeAg4Sb2 octahedra that share corners with six equivalent SeAg4Sb2 octahedra, edges with four equivalent SeAg4Sb2 octahedra, and edges with eight equivalent SAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to two equivalent Ag1+ and four equivalent Sb3+ atoms to form SAg2Sb4 octahedra that share corners with six equivalent SAg2Sb4 octahedra, edges with four equivalent SAg2Sb4 octahedra, and edges with eight equivalent SeAg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1759634
title: Materials Data on Sr2LiN by Materials Project

description: LiSr2N crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two LiSr2N sheets oriented in the (0, 0, 1) direction. Li is bonded in a single-bond geometry to one N atom. The Li–N bond length is 1.97 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a single-bond geometry to one N atom. The Sr–N bond length is 2.41 Å. In the second Sr site, Sr is bonded in a rectangular see-saw-like geometry to four equivalent N atoms. All Sr–N bond lengths are 2.78 Å. N is bonded to one Li and five Sr atoms to form a mixture of distorted edge and corner-sharing NSr5Li octahedra. The corner-sharing octahedral tilt angles are 7°.
DOI: 10.17188/1759635
title: Materials Data on CaBO3 by Materials Project

description: CaBO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a 1-coordinate geometry to three equivalent Ca and one B atom.
DOI: 10.17188/1759636
title: Materials Data on Li3Co2(CO3)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: 10.17188/1759637
title: Materials Data on Li3Cu(NiO3)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: 10.17188/1759638
title: Materials Data on MgAl2SiHO7 by Materials Project

description: MgAl2SiHO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.25 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.82 Å) and four longer (1.96 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Mg, one Al, and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded to three Al and one H atom to form corner-sharing OAl3H tetrahedra.
DOI: 10.17188/1759639
title: Materials Data on KCuH3 by Materials Project

description: KCuH3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded to twelve H1- atoms to form a mixture of face and corner-sharing KH12 cuboctahedra. There are a spread of K–H bond distances ranging from 2.74–2.92 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.57 Å) and two longer (1.73 Å) Cu–H bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.56 Å) and two longer (1.75 Å) Cu–H bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.57 Å) and two longer (1.74 Å) Cu–H bond length. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the second H1- site, H1- is bonded in a linear geometry to four equivalent K1+ and two Cu2+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the fourth H1- site, H1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. The H–Cu bond length is 1.57 Å.
DOI: 10.17188/1759640
title: Materials Data on CO2 by Materials Project

description: CO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There are a spread of C–O bond distances ranging from 1.39–1.42 Å. In the second C4+ site, C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There are a spread of C–O bond distances ranging from 1.38–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms.
DOI: 10.17188/1759641
title: Materials Data on Na2LiNbF6 by Materials Project

description: Na2LiNbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent NbF6 octahedra. All Na–F bond lengths are 2.89 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.99 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Nb3+ atom.
DOI: 10.17188/1759642
title: Materials Data on NaC2N3 by Materials Project

description: NaN(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CN2 ribbons oriented in the (2, 0, 1) direction and two NaCN sheets oriented in the (0, 1, 0) direction. In each CN2 ribbon, C4+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.42 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. The N–N bond length is 1.29 Å. In each NaCN sheet, Na1+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.78 Å. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C4+ atom.
DOI: 10.17188/1759643
title: Materials Data on Co3Ir by Materials Project

description: IrCo3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ir is bonded to six equivalent Ir and six equivalent Co atoms to form IrCo6Ir6 cuboctahedra that share corners with six equivalent IrCo6Ir6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent IrCo6Ir6 cuboctahedra, edges with twelve equivalent CoCo9Ir3 cuboctahedra, faces with six equivalent IrCo6Ir6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Ir–Ir bond lengths are 2.62 Å. All Ir–Co bond lengths are 2.61 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent IrCo6Ir6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent IrCo6Ir6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.62 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Ir and nine Co atoms to form distorted CoCo9Ir3 cuboctahedra that share corners with eighteen equivalent CoCo9Ir3 cuboctahedra, edges with six equivalent IrCo6Ir6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent IrCo6Ir6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.62 Å.
DOI: 10.17188/1759644
title: Materials Data on Li4Ti2V3Sn3O16 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: 10.17188/1759645
title: Materials Data on AlSnRu2 by Materials Project

description: Ru2AlSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2AlSn ribbons oriented in the (1, 0, 0) direction. Ru is bonded in a linear geometry to one Al and one Sn atom. The Ru–Al bond length is 2.43 Å. The Ru–Sn bond length is 2.56 Å. Al is bonded in a linear geometry to two equivalent Ru atoms. Sn is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1759646
title: Materials Data on Ti4Fe(PO4)6 by Materials Project

description: Ti4Fe(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.07 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. Fe2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1759647
title: Materials Data on Ho15Si9C by Materials Project

description: Ho15Si9C crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to four Si and two equivalent C atoms. There are a spread of Ho–Si bond distances ranging from 2.99–3.34 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Ho–C bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Si atoms. There are three shorter (2.92 Å) and one longer (3.16 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Ho–Si bond distances ranging from 2.91–3.53 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ho–Si bond distances ranging from 2.97–3.08 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ho atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Ho atoms. C is bonded to six equivalent Ho atoms to form face-sharing CHo6 octahedra.
DOI: 10.17188/1759648
title: Materials Data on B9C by Materials Project

description: B9C crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of eighteen boron, metallic molecules and two medicinal charcoal molecules.
DOI: 10.17188/1759649
title: Materials Data on Mn2OF2 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: 10.17188/1759650
title: Materials Data on CoH15Br2(N3O)2 by Materials Project

description: CoH15(N3O)2(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two CoH15(N3O)2 clusters. In each CoH15(N3O)2 cluster, Co3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.97–2.11 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen 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. 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 single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1759652
title: Materials Data on Sr3Mg by Materials Project

description: Sr3Mg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with four equivalent MgSr12 cuboctahedra, corners with fourteen equivalent SrSr8Mg4 cuboctahedra, edges with six equivalent MgSr12 cuboctahedra, edges with twelve equivalent SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Mg4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.88–4.09 Å. There are two shorter (3.94 Å) and two longer (3.99 Å) Sr–Mg bond lengths. Mg is bonded to twelve equivalent Sr atoms to form MgSr12 cuboctahedra that share corners with six equivalent MgSr12 cuboctahedra, corners with twelve equivalent SrSr8Mg4 cuboctahedra, edges with eighteen equivalent SrSr8Mg4 cuboctahedra, faces with eight equivalent MgSr12 cuboctahedra, and faces with twelve equivalent SrSr8Mg4 cuboctahedra.
DOI: 10.17188/1759653
title: Materials Data on Ta6Ga5 by Materials Project

description: Ta6Ga5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to six Ta and six Ga atoms. There are two shorter (2.74 Å) and four longer (3.02 Å) Ta–Ta bond lengths. There are four shorter (2.71 Å) and two longer (2.92 Å) Ta–Ga bond lengths. In the second Ta site, Ta is bonded in a 7-coordinate geometry to four equivalent Ta and seven Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.74–2.87 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six equivalent Ta and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ta atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Ta atoms.