cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655515
title: Materials Data on Cr12As4C3N by Materials Project

description: Cr12C3As4N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cr+2.25+ sites. In the first Cr+2.25+ site, Cr+2.25+ is bonded in a 2-coordinate geometry to two equivalent C4- and three As3- atoms. Both Cr–C bond lengths are 2.00 Å. There are one shorter (2.52 Å) and two longer (2.54 Å) Cr–As bond lengths. In the second Cr+2.25+ site, Cr+2.25+ is bonded in a 2-coordinate geometry to two equivalent C4- and three As3- atoms. Both Cr–C bond lengths are 2.00 Å. There are one shorter (2.52 Å) and two longer (2.53 Å) Cr–As bond lengths. In the third Cr+2.25+ site, Cr+2.25+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. There are two shorter (2.53 Å) and one longer (2.54 Å) Cr–As bond lengths. In the fourth Cr+2.25+ site, Cr+2.25+ is bonded in a distorted water-like geometry to three equivalent As3- and two equivalent N3- atoms. There are one shorter (2.53 Å) and two longer (2.55 Å) Cr–As bond lengths. Both Cr–N bond lengths are 1.98 Å. In the fifth Cr+2.25+ site, Cr+2.25+ is bonded in a distorted bent 150 degrees geometry to two C4- and two equivalent As3- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cr–C bond length. Both Cr–As bond lengths are 2.53 Å. In the sixth Cr+2.25+ site, Cr+2.25+ is bonded in a distorted bent 150 degrees geometry to one C4-, two equivalent As3-, and one N3- atom. The Cr–C bond length is 1.91 Å. Both Cr–As bond lengths are 2.54 Å. The Cr–N bond length is 1.88 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.25+ atoms to form CCr6 octahedra that share a cornercorner with one CCr6 octahedra, a cornercorner with one NCr6 octahedra, and edges with two equivalent CCr6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second C4- site, C4- is bonded to six Cr+2.25+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Cr+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight Cr+2.25+ atoms. N3- is bonded to six Cr+2.25+ atoms to form NCr6 octahedra that share corners with two equivalent CCr6 octahedra and edges with two equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1655516
title: Materials Data on BaSr2ScInO6 by Materials Project

description: BaSr2ScInO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are one shorter (2.52 Å) and eight longer (2.96 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.68 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 square pyramids. There are one shorter (2.00 Å) and four longer (2.12 Å) Sc–O bond lengths. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.08 Å) and four longer (2.11 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Sr2+, and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OBa4SrSc octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth O2- site, O2- is bonded to one Ba2+, four equivalent Sr2+, and one In3+ atom to form distorted OBaSr4In octahedra that share corners with four equivalent OBaSr4In octahedra and edges with eight OBa4SrSc octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1655517
title: Materials Data on Eu(DyS2)2 by Materials Project

description: Eu(DyS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Dy–S bond distances ranging from 2.71–2.76 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.04–3.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the second S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing SEu2Dy3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing SEu2Dy3 trigonal bipyramids.
DOI: 10.17188/1655518
title: Materials Data on KTl2In by Materials Project

description: KTl2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two KTl2In ribbons oriented in the (1, 0, 0) direction. K is bonded in a linear geometry to two equivalent Tl atoms. Both K–Tl bond lengths are 3.66 Å. Tl is bonded in a linear geometry to one K and one In atom. The Tl–In bond length is 2.89 Å. In is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1655519
title: Materials Data on K2Tc by Materials Project

description: K2Tc crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to two equivalent K and five Tc atoms. Both K–K bond lengths are 2.83 Å. There are four shorter (3.76 Å) and one longer (3.88 Å) K–Tc bond lengths. In the second K site, K is bonded in a 7-coordinate geometry to two equivalent K and five Tc atoms. Both K–K bond lengths are 2.83 Å. There are a spread of K–Tc bond distances ranging from 3.74–3.79 Å. In the third K site, K is bonded in a 6-coordinate geometry to two equivalent K and four Tc atoms. Both K–K bond lengths are 2.83 Å. All K–Tc bond lengths are 3.67 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to two equivalent K and four Tc atoms. Both K–K bond lengths are 2.83 Å. There are a spread of K–Tc bond distances ranging from 3.66–3.74 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a distorted q6 geometry to nine K and two equivalent Tc atoms. Both Tc–Tc bond lengths are 2.83 Å. In the second Tc site, Tc is bonded in a 11-coordinate geometry to nine K and two equivalent Tc atoms. Both Tc–Tc bond lengths are 2.83 Å.
DOI: 10.17188/1655520
title: Materials Data on Cs4Ni3F10 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: 10.17188/1655521
title: Materials Data on Tl3In by Materials Project

description: Tl3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl is bonded to eight equivalent Tl and four equivalent In atoms to form TlTl8In4 cuboctahedra that share corners with twelve equivalent TlTl8In4 cuboctahedra, edges with eight equivalent InTl12 cuboctahedra, edges with sixteen equivalent TlTl8In4 cuboctahedra, faces with four equivalent InTl12 cuboctahedra, and faces with fourteen equivalent TlTl8In4 cuboctahedra. All Tl–Tl bond lengths are 3.49 Å. All Tl–In bond lengths are 3.49 Å. In is bonded to twelve equivalent Tl atoms to form InTl12 cuboctahedra that share corners with twelve equivalent InTl12 cuboctahedra, edges with twenty-four equivalent TlTl8In4 cuboctahedra, faces with six equivalent InTl12 cuboctahedra, and faces with twelve equivalent TlTl8In4 cuboctahedra.
DOI: 10.17188/1655522
title: Materials Data on MoWC2 by Materials Project

description: WMoC2 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W2+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight equivalent MoC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four equivalent MoC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.20 Å) and four longer (2.21 Å) W–C bond lengths. Mo6+ is bonded to six C4- atoms to form distorted MoC6 pentagonal pyramids that share corners with four equivalent MoC6 pentagonal pyramids, corners with eight equivalent WC6 pentagonal pyramids, edges with two equivalent MoC6 pentagonal pyramids, edges with four equivalent WC6 pentagonal pyramids, and faces with two equivalent MoC6 pentagonal pyramids. There are four shorter (2.21 Å) and two longer (2.22 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent W2+ and four equivalent Mo6+ atoms to form a mixture of distorted corner, edge, and face-sharing CMo4W2 pentagonal pyramids. In the second C4- site, C4- is bonded to four equivalent W2+ and two equivalent Mo6+ atoms to form distorted CMo2W4 pentagonal pyramids that share corners with twelve CMo4W2 pentagonal pyramids, edges with six CMo4W2 pentagonal pyramids, and faces with two equivalent CMo2W4 pentagonal pyramids.
DOI: 10.17188/1655523
title: Materials Data on MnNb2Tc by Materials Project

description: Nb2TcMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2TcMn ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Tc and one Mn atom. The Nb–Tc bond length is 2.22 Å. The Nb–Mn bond length is 2.11 Å. Tc is bonded in a linear geometry to two equivalent Nb atoms. Mn is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1655524
title: Materials Data on PrAs2Au by Materials Project

description: PrAuAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Pr–As bond distances ranging from 3.04–3.25 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Pr–As bond distances ranging from 3.06–3.30 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing AuAs4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.81 Å) Au–As bond lengths. In the second Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing AuAs4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.81 Å) Au–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Pr3+ and four Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Pr3+ and four Au3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent As3- atoms. There are one shorter (2.59 Å) and one longer (2.65 Å) As–As bond lengths.
DOI: 10.17188/1655525
title: Materials Data on Cu2ClO3 by Materials Project

description: Cu2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.63 Å. In the second Cu site, Cu is bonded to five O and one Cl atom to form distorted edge-sharing CuClO5 octahedra. There are four shorter (1.91 Å) and one longer (2.20 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Cl is bonded in a 3-coordinate geometry to three Cu atoms.
DOI: 10.17188/1655527
title: Materials Data on SbOsS by Materials Project

description: OsSbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os1- is bonded in a 6-coordinate geometry to three equivalent Sb3+ and three equivalent S2- atoms. There are a spread of Os–Sb bond distances ranging from 2.65–2.70 Å. There are one shorter (2.35 Å) and two longer (2.39 Å) Os–S bond lengths. Sb3+ is bonded to three equivalent Os1- and one S2- atom to form distorted SbOs3S tetrahedra that share corners with four equivalent SbOs3S tetrahedra, corners with nine equivalent SSbOs3 tetrahedra, and an edgeedge with one SbOs3S tetrahedra. The Sb–S bond length is 2.63 Å. S2- is bonded to three equivalent Os1- and one Sb3+ atom to form SSbOs3 tetrahedra that share corners with four equivalent SSbOs3 tetrahedra, corners with nine equivalent SbOs3S tetrahedra, and an edgeedge with one SSbOs3 tetrahedra.
DOI: 10.17188/1655528
title: Materials Data on Li2Fe(PO4)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: 10.17188/1655529
title: Materials Data on Li8FeO5F 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: 10.17188/1655530
title: Materials Data on Li3Pm by Materials Project

description: Li3Pm is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pm atoms. All Li–Li bond lengths are 3.16 Å. All Li–Pm bond lengths are 3.16 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Pm atoms. All Li–Pm bond lengths are 3.64 Å. Pm is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1655534
title: Materials Data on Tb3(GaNi3)2 by Materials Project

description: Tb3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.78 Å) and four longer (3.05 Å) Tb–Ni bond lengths. All Tb–Ga bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Tb, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.58 Å) and two longer (2.90 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.49 Å. Ga is bonded to six equivalent Tb and six equivalent Ni atoms to form a mixture of face and corner-sharing GaTb6Ni6 cuboctahedra.
DOI: 10.17188/1655535
title: Materials Data on Mn2O3F 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: 10.17188/1655538
title: Materials Data on LiFeSiO4 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: 10.17188/1655539
title: Materials Data on ScTiRh2 by Materials Project

description: ScTiRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScTiRh2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Rh atoms. Both Sc–Rh bond lengths are 2.37 Å. Ti is bonded in a linear geometry to two equivalent Rh atoms. Both Ti–Rh bond lengths are 2.16 Å. Rh is bonded in a linear geometry to one Sc and one Ti atom.
DOI: 10.17188/1655540
title: Materials Data on Ba2ErUO6 by Materials Project

description: Ba2UErO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent ErO6 octahedra. All Ba–O bond lengths are 3.10 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.15 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.23 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one Er3+ atom.
DOI: 10.17188/1655541
title: Materials Data on CePrO2 by Materials Project

description: PrCeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded to six equivalent O atoms to form PrO6 octahedra that share corners with six equivalent CeO6 octahedra, edges with six equivalent PrO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–O bond lengths are 2.57 Å. Ce is bonded to six equivalent O atoms to form CeO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with six equivalent PrO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ce–O bond lengths are 2.48 Å. O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of edge and corner-sharing OCe3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655543
title: Materials Data on Li2V3CoO8 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: 10.17188/1655544
title: Materials Data on Sr2SmCu2(BiO4)2 by Materials Project

description: Sr2SmCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.46 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and one longer (2.52 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–O bond distances ranging from 2.12–2.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+1.50+ atoms to form distorted OSr2Sm2Cu2 octahedra that share corners with ten OSrBi5 octahedra, edges with three equivalent OSr2Sm2Cu2 octahedra, and faces with four equivalent OSr2Sm2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 2–44°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.