cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737020
title: Materials Data on LaSbPd2 by Materials Project

description: LaPd2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaPd2Sb ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Pd atoms. Both La–Pd bond lengths are 2.34 Å. Pd is bonded in a linear geometry to one La and one Sb atom. The Pd–Sb bond length is 2.57 Å. Sb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1737021
title: Materials Data on Al2NiN3 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: 10.17188/1737023
title: Materials Data on Sb(MoS2)6 by Materials Project

description: (MoS2)6Sb crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one antimony molecule and four MoS2 clusters. In two of the MoS2 clusters, Mo+4.50+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Mo–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Mo+4.50+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one S2- atom. In two of the MoS2 clusters, there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 1-coordinate geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Mo–S bond lengths. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a 1-coordinate geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo+4.50+ and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Mo+4.50+ and two S2- atoms. The S–S bond length is 3.75 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo+4.50+ and two S2- atoms.
DOI: 10.17188/1737024
title: Materials Data on KSb3 by Materials Project

description: KSb3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven Sb+0.33- atoms. There are a spread of K–Sb bond distances ranging from 3.19–3.52 Å. There are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sb+0.33- atom. The Sb–Sb bond length is 2.97 Å. In the second Sb+0.33- site, Sb+0.33- is bonded in a trigonal planar geometry to three equivalent K1+ atoms.
DOI: 10.17188/1737025
title: Materials Data on Ho(BC)2 by Materials Project

description: HoB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Ho–B bond lengths are 2.73 Å. All Ho–C bond lengths are 2.70 Å. B is bonded in a 2-coordinate geometry to four equivalent Ho and two equivalent C atoms. Both B–C bond lengths are 1.60 Å. C is bonded in a 2-coordinate geometry to four equivalent Ho, two equivalent B, and one C atom. The C–C bond length is 1.42 Å.
DOI: 10.17188/1737026
title: Materials Data on SrIn3 by Materials Project

description: SrIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve equivalent In atoms to form a mixture of face and corner-sharing SrIn12 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.59 Å) Sr–In bond lengths. In is bonded in a 4-coordinate geometry to four equivalent Sr and six equivalent In atoms. There are four shorter (3.26 Å) and two longer (3.33 Å) In–In bond lengths.
DOI: 10.17188/1737027
title: Materials Data on La2Nd(MnSi)6 by Materials Project

description: NdLa2(MnSi)6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.12 Å. La3+ is bonded in a body-centered cubic geometry to eight Si4- atoms. There are four shorter (3.13 Å) and four longer (3.14 Å) La–Si bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.39 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.65 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.72 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom.
DOI: 10.17188/1737028
title: Materials Data on Mg2CdH24(BrO2)6 by Materials Project

description: (Mg(H2O)6)2CdBr6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six magnesium;hexahydrate molecules and three CdBr6 clusters. In each CdBr6 cluster, Cd2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Cd–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1737029
title: Materials Data on Al2Fe2Bi2O9 by Materials Project

description: Fe2Al2Bi2O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Al3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe3+ and one Al3+ atom.
DOI: 10.17188/1737030
title: Materials Data on CsZn8 by Materials Project

description: CsZn8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to two equivalent Cs and fifteen Zn atoms. Both Cs–Cs bond lengths are 3.43 Å. There are a spread of Cs–Zn bond distances ranging from 3.38–4.08 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Zn atoms. There are four shorter (2.69 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to four equivalent Cs and six Zn atoms. All Zn–Zn bond lengths are 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. There are four shorter (2.79 Å) and four longer (2.85 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are four shorter (2.76 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are one shorter (2.52 Å) and one longer (2.89 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. The Zn–Zn bond length is 3.00 Å.
DOI: 10.17188/1737031
title: Materials Data on MnVO4 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: 10.17188/1737033
title: Materials Data on RbGaBr4 by Materials Project

description: RbGaBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.68–4.14 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.35 Å) and two longer (2.38 Å) Ga–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ga3+ atom.
DOI: 10.17188/1737034
title: Materials Data on P2Pb3O8 by Materials Project

description: Pb3(PO4)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.73 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.84 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.98 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.95 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.92 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 four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom.
DOI: 10.17188/1737036
title: Materials Data on Ce3Tm by Materials Project

description: TmCe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Ce atoms to form TmCe12 cuboctahedra that share corners with six equivalent TmCe12 cuboctahedra, corners with twelve equivalent CeCe8Tm4 cuboctahedra, edges with eighteen equivalent CeCe8Tm4 cuboctahedra, faces with eight equivalent TmCe12 cuboctahedra, and faces with twelve equivalent CeCe8Tm4 cuboctahedra. There are six shorter (3.48 Å) and six longer (3.49 Å) Tm–Ce bond lengths. Ce is bonded to four equivalent Tm and eight equivalent Ce atoms to form CeCe8Tm4 cuboctahedra that share corners with four equivalent TmCe12 cuboctahedra, corners with fourteen equivalent CeCe8Tm4 cuboctahedra, edges with six equivalent TmCe12 cuboctahedra, edges with twelve equivalent CeCe8Tm4 cuboctahedra, faces with four equivalent TmCe12 cuboctahedra, and faces with sixteen equivalent CeCe8Tm4 cuboctahedra. There are two shorter (3.48 Å) and six longer (3.49 Å) Ce–Ce bond lengths.
DOI: 10.17188/1737037
title: Materials Data on Co3P4H8N2(O3F)4 by Materials Project

description: Co3P4H2(O3F)4(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one Co3P4H2(O3F)4 sheet oriented in the (0, 0, 1) direction. In the Co3P4H2(O3F)4 sheet, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.02–2.23 Å. In the second Co2+ site, Co2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.49 Å) and one longer (1.55 Å) P–O bond length. Both P–F bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one PO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.50–1.72 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1737038
title: Materials Data on Nb3In2Cl9 by Materials Project

description: Nb3In2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with four equivalent NbCl5 square pyramids and corners with two equivalent InCl4 trigonal pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.62 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with four NbCl5 square pyramids and corners with three equivalent InCl4 trigonal pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.67 Å. In1+ is bonded to four Cl1- atoms to form distorted InCl4 trigonal pyramids that share corners with four NbCl5 square pyramids, corners with three equivalent InCl4 trigonal pyramids, and edges with two equivalent InCl4 trigonal pyramids. There are a spread of In–Cl bond distances ranging from 3.08–3.25 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Nb+2.33+ and three equivalent In1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Nb+2.33+ and two equivalent In1+ atoms.
DOI: 10.17188/1737039
title: Materials Data on Na2YF6 by Materials Project

description: Na2YF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine F atoms. There are three shorter (2.33 Å) and six longer (2.63 Å) Na–F bond lengths. Y is bonded in a 9-coordinate geometry to nine F atoms. There are three shorter (2.28 Å) and six longer (2.35 Å) Y–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a 5-coordinate geometry to four equivalent Na and one Y atom. In the second F site, F is bonded to two equivalent Na and two equivalent Y atoms to form a mixture of edge and corner-sharing FNa2Y2 tetrahedra.
DOI: 10.17188/1737040
title: Materials Data on BaVZnP2O9 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: 10.17188/1737041
title: Materials Data on CoO2 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: 10.17188/1737042
title: Materials Data on CsH3CN2O by Materials Project

description: CsCN2H3O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and three equivalent O2- atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.02–3.14 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.29 Å. There are two 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 water-like geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are three 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 two equivalent Cs1+ and one N3- atom. O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C4+ atom.
DOI: 10.17188/1737043
title: Materials Data on Ho2MgSe4 by Materials Project

description: MgHo2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.63 Å. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent HoSe6 octahedra. All Ho–Se bond lengths are 2.86 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ho3+ atoms.
DOI: 10.17188/1737045
title: Materials Data on BaCoF4 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: 10.17188/1737046
title: Materials Data on SnNF3 by Materials Project

description: SnNF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent F1- atoms to form distorted edge-sharing SnF6 pentagonal pyramids. There are three shorter (2.11 Å) and three longer (2.30 Å) Sn–F bond lengths. N1- is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.48 Å) and three longer (2.67 Å) N–F bond lengths. F1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two equivalent N1- atoms.