cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722529
title: Materials Data on Pu3Zr by Materials Project

description: Pu3Zr is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Zr atoms to form PuPu8Zr4 cuboctahedra that share corners with four equivalent ZrPu12 cuboctahedra, corners with fourteen equivalent PuPu8Zr4 cuboctahedra, edges with six equivalent ZrPu12 cuboctahedra, edges with twelve equivalent PuPu8Zr4 cuboctahedra, faces with four equivalent ZrPu12 cuboctahedra, and faces with sixteen equivalent PuPu8Zr4 cuboctahedra. There are two shorter (3.22 Å) and six longer (3.31 Å) Pu–Pu bond lengths. There are two shorter (3.27 Å) and two longer (3.28 Å) Pu–Zr bond lengths. Zr is bonded to twelve equivalent Pu atoms to form ZrPu12 cuboctahedra that share corners with six equivalent ZrPu12 cuboctahedra, corners with twelve equivalent PuPu8Zr4 cuboctahedra, edges with eighteen equivalent PuPu8Zr4 cuboctahedra, faces with eight equivalent ZrPu12 cuboctahedra, and faces with twelve equivalent PuPu8Zr4 cuboctahedra.
DOI: 10.17188/1722530
title: Materials Data on PrB5IO11 by Materials Project

description: PrB5O11I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.23–2.79 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the fourth O site, O is bonded in a linear geometry to one Pr and one I atom. The O–I bond length is 1.97 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and two B atoms. In the seventh O site, O is bonded in a linear geometry to one Pr and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Pr and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Pr and two B atoms. I is bonded in a linear geometry to two O atoms.
DOI: 10.17188/1722531
title: Materials Data on LiMn2Fe3O8 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: 10.17188/1722532
title: Materials Data on Mn3OF5 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: 10.17188/1722533
title: Materials Data on CeMg6B by Materials Project

description: Mg6CeB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one B atom. Both Mg–Mg bond lengths are 3.02 Å. The Mg–B bond length is 2.60 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Mg, two equivalent Ce, and two equivalent B atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.16 Å. Both Mg–B bond lengths are 2.77 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Mg bond lengths are 2.96 Å. Both Mg–Ce bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg atoms. Ce is bonded in a 2-coordinate geometry to six Mg and two equivalent B atoms. Both Ce–B bond lengths are 3.02 Å. B is bonded in a 8-coordinate geometry to six Mg and two equivalent Ce atoms.
DOI: 10.17188/1722534
title: Materials Data on KNa2AlF6 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: 10.17188/1722535
title: Materials Data on Li5Mn2V5O12 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: 10.17188/1722537
title: Materials Data on GdMgAg2 by Materials Project

description: GdAg2Mg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Mg–Ag bond lengths are 3.06 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Gd–Ag bond lengths are 3.06 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Gd atoms.
DOI: 10.17188/1722538
title: Materials Data on GdZr3F15 by Materials Project

description: GdZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.29–2.35 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.07 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.35 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Gd3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.
DOI: 10.17188/1722539
title: Materials Data on Na3NiO2 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: 10.17188/1722540
title: Materials Data on ScCu2Hg by Materials Project

description: ScCu2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScCu2Hg ribbons oriented in the (0, 1, 0) direction. Sc is bonded in a linear geometry to two equivalent Cu atoms. Both Sc–Cu bond lengths are 2.57 Å. Cu is bonded in a linear geometry to one Sc and one Hg atom. The Cu–Hg bond length is 2.72 Å. Hg is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1722541
title: Materials Data on Zn3Cu2(Si2O7)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: 10.17188/1722542
title: Materials Data on AlAs2 by Materials Project

description: AlAs2 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Al3+ is bonded to four As+1.50- atoms to form distorted corner-sharing AlAs4 tetrahedra. There are a spread of Al–As bond distances ranging from 2.49–2.55 Å. There are four inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a distorted linear geometry to two equivalent Al3+ atoms. In the second As+1.50- site, As+1.50- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ atoms. In the third As+1.50- site, As+1.50- is bonded in a distorted water-like geometry to two equivalent Al3+ atoms. In the fourth As+1.50- site, As+1.50- is bonded in a distorted L-shaped geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1722543
title: Materials Data on ThH4(C2O5)2 by Materials Project

description: ThH4(C2O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ThH4(C2O5)2 sheets oriented in the (1, 0, 0) direction. Th4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.49–2.57 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 (1.26 Å) and one longer (1.28 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 (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom.
DOI: 10.17188/1722544
title: Materials Data on V2ZnPbO7 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: 10.17188/1722545
title: Materials Data on Li2V3FeO8 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: 10.17188/1722546
title: Materials Data on LaGaNi4 by Materials Project

description: LaNi4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Ga atoms. There are three shorter (2.99 Å) and twelve longer (3.24 Å) La–Ni bond lengths. All La–Ga bond lengths are 2.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six equivalent Ni, and three equivalent Ga atoms to form distorted NiLa3Ga3Ni6 cuboctahedra that share corners with twelve equivalent NiLa4Ga2Ni6 cuboctahedra, edges with six equivalent NiLa3Ga3Ni6 cuboctahedra, and faces with twenty NiLa3Ga3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–Ga bond lengths are 2.99 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Ga atoms to form distorted NiLa4Ga2Ni6 cuboctahedra that share corners with twenty NiLa3Ga3Ni6 cuboctahedra, edges with ten equivalent NiLa4Ga2Ni6 cuboctahedra, and faces with sixteen NiLa3Ga3Ni6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.64 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.47 Å. Ga is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms.
DOI: 10.17188/1722547
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen equivalent ZnMg3Zn9 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Zn bond lengths are 2.91 Å. Zn is bonded to three equivalent Mg and nine equivalent Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with seven equivalent MgMg6Zn6 cuboctahedra, and faces with thirteen equivalent ZnMg3Zn9 cuboctahedra. There are three shorter (2.70 Å) and six longer (2.99 Å) Zn–Zn bond lengths.
DOI: 10.17188/1722549
title: Materials Data on FeCo3(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: 10.17188/1722550
title: Materials Data on LiVO2 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: 10.17188/1722551
title: Materials Data on Dy2Ge3 by Materials Project

description: Dy2Ge3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to nine Ge atoms. There are three shorter (3.02 Å) and six longer (3.18 Å) Dy–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Dy atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ge atoms.
DOI: 10.17188/1722552
title: Materials Data on Na(CrS2)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: 10.17188/1722553
title: Materials Data on CsHgBr3 by Materials Project

description: CsHgBr3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.78–4.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.92–4.15 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.54–3.56 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.54–2.88 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Hg2+ atoms to form distorted corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Cs1+ and two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one Hg2+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two Hg2+ atoms.
DOI: 10.17188/1722556
title: Materials Data on LiCoPO4 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: 10.17188/1722557
title: Materials Data on Y6Al43Cr4 by Materials Project

description: Y6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one Cr, and fifteen Al atoms. The Y–Y bond length is 3.39 Å. The Y–Cr bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.03–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.55–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.78 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.92 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlY3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.93 Å. In the sixth Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of face and corner-sharing AlY3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, one Cr, and seven Al atoms. The Al–Al bond length is 2.73 Å.
DOI: 10.17188/1722558
title: Materials Data on Li4V3P8O29 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: 10.17188/1722559
title: Materials Data on H7C2SBrN4 by Materials Project

description: C2N4H7SBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2N4H7SBr clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.68 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.27 Å. 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. S2- is bonded in a single-bond geometry to one C4+ atom. Br1- is bonded in a distorted single-bond geometry to one H1+ atom.