cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688377
title: Materials Data on Ca2H2S2O9 by Materials Project

description: Ca2H2S2O9 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.70 Å. 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 0.97 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 two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom.
DOI: 10.17188/1688378
title: Materials Data on Be2ZnPt by Materials Project

description: Be2PtZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2PtZn ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Pt and one Zn atom. The Be–Pt bond length is 2.05 Å. The Be–Zn bond length is 2.26 Å. Pt is bonded in a linear geometry to two equivalent Be atoms. Zn is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1688822
title: Materials Data on Li3TiFe3O8 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: 10.17188/1688824
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ce4+ is bonded to four equivalent Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1688825
title: Materials Data on Li3FePCO7 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: 10.17188/1688826
title: Materials Data on Li2CoSiO4 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: 10.17188/1688827
title: Materials Data on Ho11Sn10 by Materials Project

description: Ho11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven Sn atoms to form a mixture of distorted edge, face, and corner-sharing HoSn7 pentagonal bipyramids. There are a spread of Ho–Sn bond distances ranging from 3.06–3.45 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ho–Sn bond distances ranging from 2.93–3.57 Å. In the third Ho site, Ho is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.40–3.80 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.06–3.27 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Ho and four Sn atoms. There are two shorter (3.00 Å) and two longer (3.25 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ho atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Ho and two Sn atoms. The Sn–Sn bond length is 2.90 Å.
DOI: 10.17188/1688828
title: Materials Data on YbI3O11 by Materials Project

description: YbO11I3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.54 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Yb and two equivalent I atoms. There are one shorter (1.91 Å) and one longer (2.60 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.39 Å) O–I bond lengths. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one Yb and one I atom. The O–I bond length is 2.64 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Yb atom. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to six O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1688829
title: Materials Data on Ba4Rh by Materials Project

description: Ba4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ba4Rh clusters. Ba is bonded in a single-bond geometry to one Rh atom. The Ba–Rh bond length is 2.88 Å. Rh is bonded in a tetrahedral geometry to four equivalent Ba atoms.
DOI: 10.17188/1688831
title: Materials Data on PtN2(ClO)2 by Materials Project

description: PtN2(OCl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is one-dimensional and consists of four PtN2(OCl)2 ribbons oriented in the (1, 0, 0) direction. Pt4+ is bonded in a distorted trigonal pyramidal geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pt–O bond lengths are 2.01 Å. Both Pt–Cl bond lengths are 2.30 Å. N1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.54 Å. O2- is bonded in a distorted trigonal planar geometry to one Pt4+ and two equivalent N1+ atoms. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1688832
title: Materials Data on V3OF7 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: 10.17188/1688833
title: Materials Data on Li4Ti4MnCr4O18 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: 10.17188/1688834
title: Materials Data on LiVF4 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: 10.17188/1688835
title: Materials Data on V8Cd3CuO24 by Materials Project

description: V8CuCd3O24 is Brookite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.12 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.50 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.45 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.12 Å. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are two shorter (2.03 Å) and four longer (2.29 Å) Cu–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.35 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are two shorter (2.21 Å) and four longer (2.35 Å) Cd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V5+ and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one Cd2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cd2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1688836
title: Materials Data on Li2VFeO5 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: 10.17188/1688837
title: Materials Data on Li3Mn(CoO3)2 by Materials Project

description: Li3Mn(CoO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (2.12 Å) and two longer (2.21 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.04 Å) and four longer (2.07 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1688838
title: Materials Data on Sr(SO3)2 by Materials Project

description: (SrSO5)2(S)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule; two hydrogen sulfide molecules; and one SrSO5 sheet oriented in the (0, 0, 1) direction. In the SrSO5 sheet, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.96 Å. S5+ is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one S5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. The O–O bond length is 1.35 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom.
DOI: 10.17188/1688840
title: Materials Data on Tm(BC)2 by Materials Project

description: Tm(BC)2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Tm–B bond lengths are 2.70 Å. All Tm–C bond lengths are 2.67 Å. B is bonded in a 2-coordinate geometry to four equivalent Tm 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 Tm, two equivalent B, and one C atom. The C–C bond length is 1.42 Å.
DOI: 10.17188/1688841
title: Materials Data on TaTiCN by Materials Project

description: TiTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–C bond lengths are 2.14 Å. All Ti–N bond lengths are 2.23 Å. Ta3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ta–C bond lengths are 2.18 Å. All Ta–N bond lengths are 2.23 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form CTa3Ti3 octahedra that share corners with six equivalent NTa3Ti3 octahedra, edges with six equivalent CTa3Ti3 octahedra, and edges with six equivalent NTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Ti4+ and three equivalent Ta3+ atoms to form NTa3Ti3 octahedra that share corners with six equivalent CTa3Ti3 octahedra, edges with six equivalent CTa3Ti3 octahedra, and edges with six equivalent NTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.
DOI: 10.17188/1688842
title: Materials Data on DyAlSi by Materials Project

description: DyAlSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Dy is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of edge and face-sharing DyAl6Si6 cuboctahedra. There are four shorter (3.14 Å) and two longer (3.16 Å) Dy–Al bond lengths. There are four shorter (3.12 Å) and two longer (3.19 Å) Dy–Si bond lengths. Al is bonded in a distorted trigonal planar geometry to six equivalent Dy and three equivalent Si atoms. All Al–Si bond lengths are 2.39 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Dy and three equivalent Al atoms.
DOI: 10.17188/1688843
title: Materials Data on Li3V2(O2F)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: 10.17188/1688844
title: Materials Data on Cs2LiInCl6 by Materials Project

description: Cs2LiInCl6 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 LiCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.71 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.68 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one In3+ atom.
DOI: 10.17188/1688845
title: Materials Data on Cr(ReO3)2 by Materials Project

description: Cr(ReO3)2 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.89 Å) and four longer (2.00 Å) Cr–O bond length. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent ReO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr3+ and two equivalent Re+4.50+ atoms.
DOI: 10.17188/1688847
title: Materials Data on NdInNi4 by Materials Project

description: NdNi4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Nd–Ni bond lengths are 2.97 Å. All Nd–In bond lengths are 3.10 Å. Ni is bonded to three equivalent Nd, six equivalent Ni, and three equivalent In atoms to form a mixture of edge, corner, and face-sharing NiNd3In3Ni6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.56 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.96 Å. In is bonded in a 4-coordinate geometry to four equivalent Nd and twelve equivalent Ni atoms.
DOI: 10.17188/1688848
title: Materials Data on Mn3O5F 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: 10.17188/1688850
title: Materials Data on LiNi(CO3)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: 10.17188/1688851
title: Materials Data on TiVO4 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: 10.17188/1688852
title: Materials Data on Li3V2(PO4)3 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