cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273719
title: Materials Data on Lu14(InCo)3 by Materials Project

description: Lu14Co3In3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to one Lu, two Co, and two In atoms. The Lu–Lu bond length is 3.51 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Lu–Co bond lengths. There are one shorter (3.42 Å) and one longer (3.43 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 4-coordinate geometry to ten Lu, two equivalent Co, and two equivalent In atoms. There are a spread of Lu–Lu bond distances ranging from 3.30–3.55 Å. Both Lu–Co bond lengths are 3.33 Å. Both Lu–In bond lengths are 3.28 Å. In the third Lu site, Lu is bonded in a distorted linear geometry to four equivalent Lu and two equivalent In atoms. Both Lu–In bond lengths are 3.17 Å. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to one Co and two In atoms. The Lu–Co bond length is 3.26 Å. There are one shorter (3.06 Å) and one longer (3.26 Å) Lu–In bond lengths. In the fifth Lu site, Lu is bonded in a distorted single-bond geometry to one Co and three In atoms. The Lu–Co bond length is 2.57 Å. There are one shorter (3.24 Å) and two longer (3.49 Å) Lu–In bond lengths. In the sixth Lu site, Lu is bonded in a distorted bent 150 degrees geometry to four equivalent Lu, two equivalent Co, and two equivalent In atoms. Both Lu–Co bond lengths are 2.69 Å. Both Lu–In bond lengths are 3.55 Å. In the seventh Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Lu, three equivalent Co, and three In atoms. There are one shorter (2.62 Å) and two longer (2.77 Å) Lu–Co bond lengths. There are one shorter (3.00 Å) and two longer (3.40 Å) Lu–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Lu and one In atom. The Co–In bond length is 2.97 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Lu atoms. There are two inequivalent In sites. In the first In site, In is bonded to ten Lu and two equivalent Co atoms to form a mixture of distorted face and corner-sharing InLu10Co2 cuboctahedra. In the second In site, In is bonded to eleven Lu and one In atom to form a mixture of face and corner-sharing InLu11In cuboctahedra. The In–In bond length is 2.99 Å.
DOI: 10.17188/1273720
title: Materials Data on Sb by Materials Project

description: Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sb is bonded in a 6-coordinate geometry to six equivalent Sb atoms. There are two shorter (3.08 Å) and four longer (3.19 Å) Sb–Sb bond lengths.
DOI: 10.17188/1273721
title: Materials Data on Ba2Co2ClF7 (SG:11) 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: 10.17188/1273722
title: Materials Data on Cr(B3H8)2 by Materials Project

description: Cr(B3H8)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cr(B3H8)2 ribbon oriented in the (1, 0, 0) direction. Cr2+ is bonded in a distorted square co-planar geometry to four H1+ atoms. There is two shorter (1.66 Å) and two longer (1.85 Å) Cr–H bond length. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 2-coordinate geometry to one B3- and three H1+ atoms. The B–B bond length is 1.48 Å. There are a spread of B–H bond distances ranging from 1.06–1.57 Å. In the second B3- site, B3- is bonded in a 2-coordinate geometry to one B3- and four H1+ atoms. There are a spread of B–H bond distances ranging from 1.10–1.68 Å. In the third B3- site, B3- is bonded in a 2-coordinate geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.09–1.69 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one Cr2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted water-like geometry to two B3- atoms. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two B3- atoms. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the eighth H1+ site, H1+ is bonded in a water-like geometry to one Cr2+ and one B3- atom.
DOI: 10.17188/1273723
title: Materials Data on K4Cr(NO5)2 (SG:14) 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: 10.17188/1273727
title: Materials Data on MoP3Pb2O11 (SG:14) 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: 10.17188/1273728
title: Materials Data on Mn3B7BrO13 (SG:219) 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: 10.17188/1273729
title: Materials Data on Pr(Al4Co)2 by Materials Project

description: PrCo2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to thirteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.15–3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.32–2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.60 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Co, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.00 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Pr, two Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.85 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Co, and two Al atoms. There are one shorter (2.69 Å) and one longer (2.72 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.85 Å. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Pr, two equivalent Co, and four equivalent Al atoms. All Al–Al bond lengths are 2.77 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Co, and eight Al atoms. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Co, and five Al atoms. The Al–Al bond length is 2.64 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms.
DOI: 10.17188/1273730
title: Materials Data on Ba7Na5Li3N3 by Materials Project

description: Na5Li3Ba7N3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, two equivalent Li, and eight Ba atoms. Both Na–Na bond lengths are 3.73 Å. Both Na–Li bond lengths are 3.49 Å. There are a spread of Na–Ba bond distances ranging from 4.01–4.48 Å. In the second Na site, Na is bonded in a distorted q6 geometry to six Na and six Ba atoms. All Na–Na bond lengths are 3.96 Å. There are three shorter (4.31 Å) and three longer (4.32 Å) Na–Ba bond lengths. There are three inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three equivalent Na atoms. In the second Li site, Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. In the third Li site, Li is bonded in an octahedral geometry to six equivalent Ba atoms. All Li–Ba bond lengths are 3.69 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to six Na, one Li, and one N atom. The Ba–N bond length is 2.51 Å. In the third Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.71 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.
DOI: 10.17188/1273731
title: Materials Data on Dy6Ti4Al43 by Materials Project

description: Dy6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Ti, and fifteen Al atoms. The Dy–Dy bond length is 3.51 Å. The Dy–Ti bond length is 3.52 Å. There are a spread of Dy–Al bond distances ranging from 3.08–3.49 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. In the second Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.85 Å) Ti–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.92 Å. In the second Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–2.84 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.99 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Ti, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are one shorter (2.89 Å) and two longer (3.06 Å) Al–Al bond lengths.
DOI: 10.17188/1273732
title: Materials Data on Na4U(MoO4)4 (SG:88) 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: 10.17188/1273733
title: Materials Data on Na2U(MoO5)2 by Materials Project

description: Na2UMo2O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with four MoO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with five MoO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and corners with two equivalent NaO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent NaO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U6+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U6+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one U6+ atom.
DOI: 10.17188/1273734
title: Materials Data on K2UMo(IO6)2 (SG:14) 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: 10.17188/1273735
title: Materials Data on BRh by Materials Project

description: RhB crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Rh–B bond lengths are 2.21 Å. B3- is bonded in a distorted body-centered cubic geometry to six equivalent Rh3+ and two equivalent B3- atoms. Both B–B bond lengths are 2.10 Å.
DOI: 10.17188/1273736
title: Materials Data on BaMo(PO4)2 (SG:12) 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: 10.17188/1273737
title: Materials Data on BaMo2(PO4)4 (SG:14) 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: 10.17188/1273738
title: Materials Data on Cs2NaYbCl6 by Materials Project

description: Cs2NaYbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent YbCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.78 Å. Yb3+ is bonded to six equivalent Cl1- atoms to form YbCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Cl bond lengths are 2.69 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Yb3+ atom.
DOI: 10.17188/1273739
title: Materials Data on K2Mn2Zn4Si4O15 (SG:44) 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: 10.17188/1273740
title: Materials Data on Li2Mo4O13 (SG: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: 10.17188/1273741
title: Materials Data on KNb(AgSe2)2 by Materials Project

description: KNb(AgSe2)2 is Matlockite-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.61–3.83 Å. Nb5+ is bonded to four Se2- atoms to form NbSe4 tetrahedra that share edges with four AgSe4 tetrahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.50 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.66 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are one shorter (2.64 Å) and three longer (2.66 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one Nb5+, and three Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, one Nb5+, and two Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one Ag1+ atom.
DOI: 10.17188/1273742
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. All Pb–I bond lengths are 3.28 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1273743
title: Materials Data on ZrRh by Materials Project

description: ZrRh crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.71–2.89 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to seven Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.70–3.22 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Zr atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Zr atoms.
DOI: 10.17188/1273744
title: Materials Data on NaW6CCl18 by Materials Project

description: NaW6CCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent WCCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–Cl bond lengths are 2.98 Å. W+3.50+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one NaCl6 octahedra, corners with two equivalent WCCl5 octahedra, edges with two equivalent WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. The W–C bond length is 2.17 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.46 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one W+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms.
DOI: 10.17188/1273745
title: Materials Data on Nd4Ni3O10 (SG:14) 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