cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717314
title: Materials Data on Th2CN by Materials Project

description: Th2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded to three equivalent C and three equivalent N atoms to form a mixture of edge and corner-sharing ThC3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.65 Å. All Th–N bond lengths are 2.64 Å. C is bonded to six equivalent Th atoms to form CTh6 octahedra that share corners with six equivalent NTh6 octahedra, edges with six equivalent CTh6 octahedra, and edges with six equivalent NTh6 octahedra. The corner-sharing octahedral tilt angles are 0°. N is bonded to six equivalent Th atoms to form NTh6 octahedra that share corners with six equivalent CTh6 octahedra, edges with six equivalent CTh6 octahedra, and edges with six equivalent NTh6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1717315
title: Materials Data on Cs2KYI6 by Materials Project

description: Cs2KYI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent YI6 octahedra. All Cs–I bond lengths are 4.54 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.38 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.03 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Y3+ atom.
DOI: 10.17188/1717316
title: Materials Data on K2NdCuBr6 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: 10.17188/1717317
title: Materials Data on NbP2 by Materials Project

description: NbP2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight P+2.50- atoms. There are a spread of Nb–P bond distances ranging from 2.58–2.65 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 5-coordinate geometry to five equivalent Nb5+ atoms. In the second P+2.50- site, P+2.50- is bonded to three equivalent Nb5+ and one P+2.50- atom to form a mixture of distorted edge and corner-sharing PNb3P tetrahedra. The P–P bond length is 2.21 Å.
DOI: 10.17188/1717318
title: Materials Data on CaFe2P2HO9 by Materials Project

description: CaFe2P2HO9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.99 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 2.08–2.21 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.96–2.16 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 corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Fe+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.50+ and one H1+ atom.
DOI: 10.17188/1717319
title: Materials Data on Ca2VClO4 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: 10.17188/1717320
title: Materials Data on Y3Co4Ge13 by Materials Project

description: Y3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Y–Co bond lengths are 3.12 Å. There are four shorter (3.09 Å) and eight longer (3.11 Å) Y–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ge atoms. All Co–Ge bond lengths are 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.99 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1717321
title: Materials Data on YbSi3 by Materials Project

description: YbSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Yb–Si bond distances ranging from 3.08–3.28 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to twelve Si atoms. All Yb–Si bond lengths are 3.07 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Yb and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.62 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Yb and five Si atoms. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1717322
title: Materials Data on Na3Yb by Materials Project

description: Na3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Yb atoms. All Na–Na bond lengths are 3.68 Å. All Na–Yb bond lengths are 3.68 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na atoms. Yb is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1717323
title: Materials Data on Ca2ScNbO6 by Materials Project

description: Ca2ScNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. All Sc–O bond lengths are 2.12 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Sc3+, and one Nb5+ atom to form distorted corner-sharing OCa2ScNb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Nb5+ atom.
DOI: 10.17188/1717324
title: Materials Data on CoRe3H22(N3O7)2 by Materials Project

description: (ReO4)3Co(NH3)6(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, twelve rhenium;tetrahydrate molecules, and eight water molecules.
DOI: 10.17188/1717325
title: Materials Data on NaH8CN5O3 by Materials Project

description: NaCN5H8O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NaCN5H8O3 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded to one N+1.40- and five O2- atoms to form edge-sharing NaNO5 octahedra. The Na–N bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+, one N+1.40-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.76 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+ and one N+1.40- atom. The N–N bond length is 1.36 Å. In the fourth N+1.40- site, N+1.40- is bonded in a water-like geometry to two N+1.40- atoms. The N–N bond length is 1.31 Å. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one Na1+ and two N+1.40- atoms. There are eight 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- and one O2- atom. The H–O bond length is 1.01 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1717326
title: Materials Data on Th3Nb by Materials Project

description: Th3Nb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Nb atoms to form distorted ThTh8Nb4 cuboctahedra that share corners with four equivalent NbTh12 cuboctahedra, corners with fourteen equivalent ThTh8Nb4 cuboctahedra, edges with six equivalent NbTh12 cuboctahedra, edges with twelve equivalent ThTh8Nb4 cuboctahedra, faces with four equivalent NbTh12 cuboctahedra, and faces with sixteen equivalent ThTh8Nb4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.19–3.56 Å. There are two shorter (3.37 Å) and two longer (3.45 Å) Th–Nb bond lengths. Nb is bonded to twelve equivalent Th atoms to form NbTh12 cuboctahedra that share corners with six equivalent NbTh12 cuboctahedra, corners with twelve equivalent ThTh8Nb4 cuboctahedra, edges with eighteen equivalent ThTh8Nb4 cuboctahedra, faces with eight equivalent NbTh12 cuboctahedra, and faces with twelve equivalent ThTh8Nb4 cuboctahedra.
DOI: 10.17188/1717327
title: Materials Data on KNa2WN3 by Materials Project

description: KNa2WN3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.73–2.83 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.98–3.10 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–3.06 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and edges with two equivalent NaN5 tetrahedra. There are a spread of Na–N bond distances ranging from 2.34–2.54 Å. In the third Na1+ site, Na1+ is bonded to five N3- atoms to form distorted NaN5 tetrahedra that share corners with two WN4 tetrahedra, edges with two equivalent NaN4 tetrahedra, and edges with two WN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.42–3.10 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.49–2.62 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent WN4 tetrahedra, corners with three NaN4 tetrahedra, and an edgeedge with one NaN5 tetrahedra. There is two shorter (1.83 Å) and two longer (1.96 Å) W–N bond length. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent WN4 tetrahedra, corners with three NaN4 tetrahedra, and an edgeedge with one NaN5 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two W6+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two W6+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to two K1+, three Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 7-coordinate geometry to two K1+, four Na1+, and one W6+ atom. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one W6+ atom.
DOI: 10.17188/1717328
title: Materials Data on YbGaNi by Materials Project

description: YbNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent Ga atoms. There are a spread of Yb–Ni bond distances ranging from 2.87–3.11 Å. There are a spread of Yb–Ga bond distances ranging from 3.00–3.12 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Yb and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.53 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ni atoms.
DOI: 10.17188/1717329
title: Materials Data on NaYb3O6 by Materials Project

description: YbNaYb2O4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four water molecules; two ytterbium molecules; and one NaYb2O4 sheet oriented in the (0, 0, 1) direction. In the NaYb2O4 sheet, Na is bonded in a square co-planar geometry to four equivalent O atoms. All Na–O bond lengths are 2.25 Å. Yb is bonded in a linear geometry to two equivalent O atoms. Both Yb–O bond lengths are 2.10 Å. O is bonded in a 2-coordinate geometry to one Na, one Yb, and one O atom. The O–O bond length is 1.48 Å.
DOI: 10.17188/1717330
title: Materials Data on LaB2O4F by Materials Project

description: LaB2O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. There are a spread of La–F bond distances ranging from 2.40–2.65 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 are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one B3+ atom. F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.
DOI: 10.17188/1717331
title: Materials Data on Eu2Nb5O9 by Materials Project

description: Eu2Nb5O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with eight equivalent EuO12 cuboctahedra, faces with five equivalent EuO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Eu–O bond distances ranging from 2.81–2.97 Å. There are three inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.10 Å) Nb–O bond lengths. In the second Nb+2.80+ site, Nb+2.80+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and one longer (2.11 Å) Nb–O bond lengths. In the third Nb+2.80+ site, Nb+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.16 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu2+ and three Nb+2.80+ atoms to form a mixture of distorted edge and corner-sharing OEu2Nb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two Nb+2.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Nb+2.80+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.80+ atoms.
DOI: 10.17188/1717332
title: Materials Data on Sm(MnCo2)4 by Materials Project

description: Sm(MnCo2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to eight equivalent Mn and twelve Co atoms to form a mixture of distorted face and corner-sharing SmMn8Co12 cuboctahedra. All Sm–Mn bond lengths are 3.19 Å. There are eight shorter (2.99 Å) and four longer (3.03 Å) Sm–Co bond lengths. Mn is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Mn, and eight Co atoms. Both Mn–Mn bond lengths are 2.28 Å. There are four shorter (2.40 Å) and four longer (2.57 Å) Mn–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Sm, four equivalent Mn, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.83 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Mn, and six Co atoms. Both Co–Co bond lengths are 2.74 Å.