cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730582
title: Materials Data on CdH by Materials Project

description: CdH crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cd is bonded in a distorted single-bond geometry to four equivalent H atoms. There are one shorter (1.96 Å) and three longer (2.42 Å) Cd–H bond lengths. H is bonded in a distorted single-bond geometry to four equivalent Cd atoms.
DOI: 10.17188/1730584
title: Materials Data on K3CaV5O15 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: 10.17188/1730585
title: Materials Data on LaCrSe2O by Materials Project

description: LaCrOSe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to two equivalent Se2- and three equivalent O2- atoms. There are one shorter (3.17 Å) and one longer (3.24 Å) La–Se bond lengths. There are two shorter (2.36 Å) and one longer (2.45 Å) La–O bond lengths. Cr3+ is bonded to five Se2- and one O2- atom to form distorted edge-sharing CrSe5O octahedra. There are a spread of Cr–Se bond distances ranging from 2.56–2.66 Å. The Cr–O bond length is 2.03 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three equivalent Cr3+ atoms. O2- is bonded to three equivalent La3+ and one Cr3+ atom to form a mixture of edge and corner-sharing OLa3Cr tetrahedra.
DOI: 10.17188/1730587
title: Materials Data on Ce2(CN2)3 by Materials Project

description: Ce2(CN2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.25 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Ce3+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NCe3C tetrahedra. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one C4+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one C4+ atom.
DOI: 10.17188/1730588
title: Materials Data on Be2P3NO10 by Materials Project

description: (Be2P3O10)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Be2P3O10 framework. In the Be2P3O10 framework, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 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 a cornercorner with one PO4 tetrahedra and corners with three equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom.
DOI: 10.17188/1730589
title: Materials Data on K3Ba3Li2Al4B6O20F by Materials Project

description: K3Li2Ba3Al4B6O20F crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 3.07–3.29 Å. The K–F bond length is 2.61 Å. Li1+ is bonded to three equivalent O2- and one F1- atom to form corner-sharing LiO3F tetrahedra. All Li–O bond lengths are 1.94 Å. The Li–F bond length is 1.89 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Al3+ atoms. F1- is bonded in a distorted trigonal bipyramidal geometry to three equivalent K1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1730591
title: Materials Data on Cr7Te8 by Materials Project

description: Cr7Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr+2.29+ sites. In the first Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.77–2.89 Å. In the second Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Te bond distances ranging from 2.79–2.88 Å. In the third Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Te bond distances ranging from 2.77–2.91 Å. In the fourth Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Cr–Te bond lengths are 2.85 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.29+ atoms. In the second Te2- site, Te2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing TeCr5 trigonal bipyramids. In the third Te2- site, Te2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing TeCr5 square pyramids.
DOI: 10.17188/1730592
title: Materials Data on Ca3Sn13Pt4 by Materials Project

description: Ca3Pt4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Pt and twelve equivalent Sn atoms. All Ca–Pt bond lengths are 3.51 Å. There are eight shorter (3.48 Å) and four longer (3.52 Å) Ca–Sn bond lengths. Pt is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Ca, two equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.40 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1730593
title: Materials Data on Ca2AlZn16 by Materials Project

description: Ca2Zn16Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.49 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eighteen Zn and one Al atom. There are a spread of Ca–Zn bond distances ranging from 3.22–3.49 Å. The Ca–Al bond length is 3.16 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to three Ca, eight Zn, and one Al atom to form a mixture of distorted edge, corner, and face-sharing ZnCa3AlZn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. The Zn–Al bond length is 2.88 Å. In the second Zn site, Zn is bonded to three Ca and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnCa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.87 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.03 Å. The Zn–Al bond length is 3.02 Å. In the fourth Zn site, Zn is bonded to two Ca, nine Zn, and one Al atom to form a mixture of edge, corner, and face-sharing ZnCa2AlZn9 cuboctahedra. The Zn–Zn bond length is 2.77 Å. The Zn–Al bond length is 2.79 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to one Ca, twelve Zn, and one Al atom. The Zn–Al bond length is 2.68 Å. Al is bonded in a 2-coordinate geometry to one Ca and thirteen Zn atoms.
DOI: 10.17188/1730594
title: Materials Data on YbBO3 by Materials Project

description: YbBO3 is Calcite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Yb–O bond distances ranging from 2.30–2.37 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.38 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Yb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Yb3+ and one B3+ atom.
DOI: 10.17188/1730595
title: Materials Data on Cd3P2 by Materials Project

description: Cd3P2 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cd2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing CdP4 trigonal pyramids. There are a spread of Cd–P bond distances ranging from 2.57–2.95 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted octahedral geometry to six equivalent Cd2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six equivalent Cd2+ atoms.
DOI: 10.17188/1730596
title: Materials Data on U3Ge by Materials Project

description: U3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight U and four equivalent Ge atoms to form distorted UU8Ge4 cuboctahedra that share corners with twelve equivalent UU8Ge4 cuboctahedra, edges with eight equivalent GeU12 cuboctahedra, edges with sixteen UU8Ge4 cuboctahedra, faces with four equivalent GeU12 cuboctahedra, and faces with fourteen UU8Ge4 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.06 Å) U–U bond lengths. All U–Ge bond lengths are 3.02 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Ge atoms to form distorted UU8Ge4 cuboctahedra that share corners with four equivalent UU8Ge4 cuboctahedra, corners with eight equivalent GeU12 cuboctahedra, edges with twenty-four UU8Ge4 cuboctahedra, faces with six equivalent GeU12 cuboctahedra, and faces with twelve UU8Ge4 cuboctahedra. All U–Ge bond lengths are 3.06 Å. Ge is bonded to twelve U atoms to form GeU12 cuboctahedra that share corners with four equivalent GeU12 cuboctahedra, corners with eight equivalent UU8Ge4 cuboctahedra, edges with eight equivalent GeU12 cuboctahedra, edges with sixteen equivalent UU8Ge4 cuboctahedra, faces with four equivalent GeU12 cuboctahedra, and faces with fourteen UU8Ge4 cuboctahedra.
DOI: 10.17188/1730598
title: Materials Data on FeOF 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: 10.17188/1730599
title: Materials Data on LiCrPO5 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: 10.17188/1730600
title: Materials Data on Ca2MgPd2 by Materials Project

description: Ca2MgPd2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (3.13 Å) and four longer (3.14 Å) Ca–Pd bond lengths. Mg is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Mg–Pd bond lengths are 2.67 Å. Pd is bonded in a 2-coordinate geometry to six equivalent Ca and two equivalent Mg atoms.
DOI: 10.17188/1730601
title: Materials Data on NaCa3Fe4(SiO3)8 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: 10.17188/1730602
title: Materials Data on Mg2TaN3 by Materials Project

description: Mg2TaN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five equivalent TaN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.17 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.92–2.01 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Ta5+ atom to form corner-sharing NMg3Ta tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Ta5+ atoms to form corner-sharing NMg2Ta2 tetrahedra.
DOI: 10.17188/1730604
title: Materials Data on Li3V2(O2F)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: 10.17188/1730605
title: Materials Data on Gd3Zn by Materials Project

description: Gd3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Zn atoms to form distorted GdGd8Zn4 cuboctahedra that share corners with twelve equivalent GdGd8Zn4 cuboctahedra, edges with eight equivalent ZnGd12 cuboctahedra, edges with sixteen equivalent GdGd8Zn4 cuboctahedra, faces with four equivalent ZnGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Zn4 cuboctahedra. All Gd–Gd bond lengths are 3.41 Å. All Gd–Zn bond lengths are 3.41 Å. Zn is bonded to twelve equivalent Gd atoms to form ZnGd12 cuboctahedra that share corners with twelve equivalent ZnGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Zn4 cuboctahedra, faces with six equivalent ZnGd12 cuboctahedra, and faces with twelve equivalent GdGd8Zn4 cuboctahedra.
DOI: 10.17188/1730606
title: Materials Data on AlAgF4 by Materials Project

description: AgAlF4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ag–F bond distances ranging from 2.74–3.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Ag–F bond lengths. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ag1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ag1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ag1+ and two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ag1+ and one Al3+ atom.
DOI: 10.17188/1730607
title: Materials Data on EuCu2 by Materials Project

description: EuCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Eu–Cu bond distances ranging from 3.03–3.23 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.85 Å.
DOI: 10.17188/1730608
title: Materials Data on Li3Mn2P2(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: 10.17188/1730609
title: Materials Data on Al2NiO4 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: 10.17188/1730610
title: Materials Data on CoH7C3NO6 by Materials Project

description: CoH3(CO2)3NH4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four ammonium molecules and one CoH3(CO2)3 framework. In the CoH3(CO2)3 framework, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C2+ atom.
DOI: 10.17188/1730611
title: Materials Data on KSO3F by Materials Project

description: KSO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.86–3.10 Å. There are one shorter (3.00 Å) and two longer (3.31 Å) K–F bond lengths. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.45 Å) S–O bond length. The S–F bond length is 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.