cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725171
title: Materials Data on Dy4Mg3Co2 by Materials Project

description: Mg3Dy4Co2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Mg, eight Dy, and one Co atom. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Dy bond distances ranging from 3.26–3.50 Å. The Mg–Co bond length is 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Dy and two equivalent Co atoms. There are four shorter (3.17 Å) and four longer (3.37 Å) Mg–Dy bond lengths. Both Mg–Co bond lengths are 3.02 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted L-shaped geometry to six Mg and two equivalent Co atoms. Both Dy–Co bond lengths are 2.67 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to six Mg and four equivalent Co atoms. There are two shorter (2.84 Å) and two longer (2.90 Å) Dy–Co bond lengths. Co is bonded in a 9-coordinate geometry to two Mg, six Dy, and one Co atom. The Co–Co bond length is 2.28 Å.
DOI: 10.17188/1725172
title: Materials Data on AlV6Sn by Materials Project

description: V6AlSn crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Al, and two equivalent Sn atoms. There are one shorter (2.34 Å) and one longer (2.56 Å) V–V bond lengths. Both V–Al bond lengths are 2.71 Å. Both V–Sn bond lengths are 2.76 Å. Al is bonded to twelve equivalent V atoms to form AlV12 cuboctahedra that share edges with six equivalent AlV12 cuboctahedra and faces with eight equivalent SnV12 cuboctahedra. Sn is bonded to twelve equivalent V atoms to form SnV12 cuboctahedra that share edges with six equivalent SnV12 cuboctahedra and faces with eight equivalent AlV12 cuboctahedra.
DOI: 10.17188/1725173
title: Materials Data on Cs2GaAgF6 by Materials Project

description: Cs2AgGaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent AgF6 octahedra, and faces with four equivalent GaF6 octahedra. All Cs–F bond lengths are 3.18 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.54 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.94 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one Ga3+ atom.
DOI: 10.17188/1725175
title: Materials Data on Mg2Ta2Ni2O9 by Materials Project

description: Mg2Ta2Ni2O9 is Ilmenite-derived structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are three shorter (2.04 Å) and three longer (2.20 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are three shorter (1.92 Å) and three longer (2.13 Å) Ta–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are three shorter (2.09 Å) and three longer (2.14 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, one Ta5+, and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing OMgTaNi2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ta2 trigonal pyramids.
DOI: 10.17188/1725176
title: Materials Data on Fe3O5F 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: 10.17188/1725177
title: Materials Data on H5PbC2SIN6 by Materials Project

description: PbC2N6H5SI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC2N6H5SI sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 7-coordinate geometry to three N2-, two equivalent S2-, and two equivalent I1- atoms. There are a spread of Pb–N bond distances ranging from 2.49–2.77 Å. There are one shorter (2.91 Å) and one longer (3.47 Å) Pb–S bond lengths. There are one shorter (3.42 Å) and one longer (3.60 Å) Pb–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N2- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. The N–N bond length is 1.38 Å. In the second N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Pb2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal planar geometry to two C4+ and one N2- atom. The N–N bond length is 1.40 Å. In the fifth N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one C4+ atom. I1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1725178
title: Materials Data on Li4Cr3Ni3(WO8)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: 10.17188/1725179
title: Materials Data on La(IO3)3 by Materials Project

description: La(IO3)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and two I5+ atoms. There are one shorter (1.94 Å) and one longer (2.60 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.54 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent I5+ atoms. Both O–I bond lengths are 2.12 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to four equivalent O2- atoms.
DOI: 10.17188/1725180
title: Materials Data on Cd3H6C2I6(NO)2 by Materials Project

description: Cd3C2H6I6(NO)2 crystallizes in the orthorhombic Pnn2 space group. The structure is one-dimensional and consists of two Cd3C2H6I6(NO)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one O2- and five I1- atoms to form distorted edge-sharing CdI5O octahedra. The Cd–O bond length is 2.42 Å. There are a spread of Cd–I bond distances ranging from 2.91–3.10 Å. In the second Cd2+ site, Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. There are four shorter (3.02 Å) and two longer (3.04 Å) Cd–I bond lengths. C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.26 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. Both N–H bond lengths are 1.02 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 one C2+ atom. O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Cd2+ atoms.
DOI: 10.17188/1725181
title: Materials Data on V2OF6 by Materials Project

description: V2OF6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one V2OF6 ribbon oriented in the (1, 0, 0) direction. there are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 16°. The V–O bond length is 1.89 Å. There are a spread of V–F bond distances ranging from 1.75–2.13 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.75 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.79–2.29 Å. In the third V4+ site, V4+ is bonded to one O2- and five F1- atoms to form distorted edge-sharing VOF5 octahedra. The V–O bond length is 2.08 Å. There are a spread of V–F bond distances ranging from 1.75–2.01 Å. In the fourth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and edge-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 16°. The V–O bond length is 1.84 Å. There are a spread of V–F bond distances ranging from 1.73–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the tenth F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1725182
title: Materials Data on CsI by Materials Project

description: CsI is Halite, Rock Salt structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing CsI6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cs–I bond distances ranging from 3.91–3.97 Å. I1- is bonded to six equivalent Cs1+ atoms to form a mixture of edge and corner-sharing ICs6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.
DOI: 10.17188/1725183
title: Materials Data on Ba2YTlCo2O7 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: 10.17188/1725184
title: Materials Data on Rb3BiF6 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: 10.17188/1725185
title: Materials Data on Mg3(ClO3)2 by Materials Project

description: Mg3(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mg3(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Mg–O bond distances ranging from 2.06–2.35 Å. The Mg–Cl bond length is 2.39 Å. In the second Mg site, Mg is bonded to six O atoms to form edge-sharing MgO6 octahedra. There are four shorter (2.06 Å) and two longer (2.09 Å) Mg–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.52 Å. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one O atom. Cl is bonded in a single-bond geometry to one Mg atom.
DOI: 10.17188/1725186
title: Materials Data on MgCd5 by Materials Project

description: MgCd5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Cd atoms to form MgCd12 cuboctahedra that share corners with eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgCd12 cuboctahedra, edges with twelve CdMg2Cd10 cuboctahedra, faces with two equivalent MgCd12 cuboctahedra, and faces with eighteen CdMg2Cd10 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.24 Å) Mg–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form CdMg2Cd10 cuboctahedra that share corners with eighteen equivalent CdMg2Cd10 cuboctahedra, edges with four equivalent MgCd12 cuboctahedra, edges with fourteen CdMg2Cd10 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with sixteen CdMg2Cd10 cuboctahedra. There are six shorter (3.09 Å) and four longer (3.23 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form CdMg2Cd10 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with four equivalent MgCd12 cuboctahedra, edges with fourteen CdMg2Cd10 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with sixteen CdMg2Cd10 cuboctahedra. There are three shorter (3.09 Å) and four longer (3.23 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with nine equivalent MgCd12 cuboctahedra, corners with nine equivalent CdMg3Cd9 cuboctahedra, edges with eighteen CdMg2Cd10 cuboctahedra, faces with three equivalent MgCd12 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.
DOI: 10.17188/1725187
title: Materials Data on Sr2DyCu2(BiO4)2 by Materials Project

description: Sr2DyCu2(BiO4)2 crystallizes in the orthorhombic Cccm 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 2.74–2.88 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Dy–O bond lengths are 2.42 Å. Cu+1.50+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.58 Å) Cu–O bond lengths. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–3.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Dy3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Dy2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Dy3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Dy2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.
DOI: 10.17188/1725188
title: Materials Data on V5(PbO6)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: 10.17188/1725189
title: Materials Data on YErAl2O6 by Materials Project

description: ErYAl2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.56 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.59 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Er3+, two equivalent Y3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Y3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Al3+ atoms to form distorted corner-sharing OY2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Al3+ atoms to form distorted corner-sharing OEr2Al2 tetrahedra.
DOI: 10.17188/1725190
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: 10.17188/1725191
title: Materials Data on GaPt3 by Materials Project

description: Pt3Ga crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 10-coordinate geometry to ten Pt+0.67- atoms. There are a spread of Pt–Pt bond distances ranging from 2.76–2.88 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a 4-coordinate geometry to four equivalent Pt+0.67- and four equivalent Ga2+ atoms. There are two shorter (2.62 Å) and two longer (2.85 Å) Pt–Ga bond lengths. In the third Pt+0.67- site, Pt+0.67- is bonded in a 10-coordinate geometry to four equivalent Pt+0.67- and four equivalent Ga2+ atoms. There are two shorter (2.57 Å) and two longer (2.98 Å) Pt–Ga bond lengths. Ga2+ is bonded in a distorted body-centered cubic geometry to eight Pt+0.67- atoms.
DOI: 10.17188/1725192
title: Materials Data on EuO3 by Materials Project

description: EuO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.28 Å) and six longer (2.56 Å) Eu–O bond lengths. O is bonded in a 5-coordinate geometry to three equivalent Eu and two equivalent O atoms. Both O–O bond lengths are 1.88 Å.