cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682041
title: Materials Data on TmMgS3 by Materials Project

description: MgTmS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form distorted MgS6 octahedra that share corners with four equivalent TmS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent TmS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.56–2.82 Å. Tm3+ is bonded to six S+1.67- atoms to form distorted TmS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one TmS6 pentagonal pyramid, and a faceface with one TmS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Tm–S bond distances ranging from 2.64–2.88 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Tm3+ atoms. In the second S+1.67- site, S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Tm3+ atoms.
DOI: 10.17188/1682042
title: Materials Data on K2CdSn by Materials Project

description: K2CdSn crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Sn atoms. Both K–Cd bond lengths are 3.96 Å. There are a spread of K–Sn bond distances ranging from 3.76–3.86 Å. In the second K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Sn atoms. Both K–Cd bond lengths are 4.00 Å. There are a spread of K–Sn bond distances ranging from 3.73–3.90 Å. Cd is bonded in a distorted linear geometry to four K and two equivalent Sn atoms. Both Cd–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to eight K and two equivalent Cd atoms.
DOI: 10.17188/1682043
title: Materials Data on Ta2CuO6 by Materials Project

description: CuTa2O6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.95 Å) and four longer (2.03 Å) Ta–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom.
DOI: 10.17188/1682045
title: Materials Data on Yb3Sb4Au3 by Materials Project

description: Yb3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Yb–Au bond lengths are 3.08 Å. There are four shorter (3.44 Å) and four longer (3.53 Å) Yb–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.83 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Yb3+ and three equivalent Au1- atoms.
DOI: 10.17188/1682046
title: Materials Data on Sr3LaCuRuO8 by Materials Project

description: Sr3LaRuCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.48–2.96 Å. 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 2.37–2.84 Å. In the third 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 2.51–2.91 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.98 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ru–O bond distances ranging from 1.95–2.12 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 7–55°. In the second O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 7–56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent La3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded to four Sr2+, one La3+, and one Cu2+ atom to form distorted OSr4LaCu octahedra that share corners with seventeen OSr4LaCu octahedra, edges with six OSr3La2Cu octahedra, and faces with four OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Cu2+ atom to form distorted OSr3La2Cu octahedra that share corners with seventeen OSr4LaCu octahedra, edges with four OSr4LaCu octahedra, and faces with four OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with sixteen OSr5Ru octahedra, edges with six OSr4LaCu octahedra, and faces with four OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 8–56°.
DOI: 10.17188/1682047
title: Materials Data on SnCN2 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: 10.17188/1682048
title: Materials Data on Sr3NiRhO6 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: 10.17188/1682049
title: Materials Data on In2Pd8Se by Materials Project

description: Pd8In2Se crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with twelve PdIn4Pd8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.88 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.84 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent In, and two equivalent Se atoms. Both Pd–Pd bond lengths are 2.86 Å. Both Pd–In bond lengths are 2.87 Å. Both Pd–Se bond lengths are 2.57 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with eight equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, edges with eight equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with nine PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.88 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with eight equivalent InPd12 cuboctahedra, edges with twelve PdIn4Pd8 cuboctahedra, faces with five equivalent InPd12 cuboctahedra, and faces with eight PdIn4Pd8 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1682050
title: Materials Data on Bi2Br2O by Materials Project

description: Bi2OBr2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Bi2OBr2 cluster. Bi2+ is bonded in a distorted linear geometry to one O2- and one Br1- atom. The Bi–O bond length is 2.10 Å. The Bi–Br bond length is 3.08 Å. O2- is bonded in a linear geometry to two equivalent Bi2+ atoms. Br1- is bonded in a distorted single-bond geometry to one Bi2+ atom.
DOI: 10.17188/1682051
title: Materials Data on DyYMg2 by Materials Project

description: Mg2DyY is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Y atoms. All Mg–Dy bond lengths are 3.29 Å. All Mg–Y bond lengths are 3.29 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Y is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1682052
title: Materials Data on Sr2YCrO6 by Materials Project

description: Sr2CrYO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent CrO6 octahedra. All Sr–O bond lengths are 2.90 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.21 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Y3+, and one Cr5+ atom.
DOI: 10.17188/1682053
title: Materials Data on CdSbRh2 by Materials Project

description: Rh2CdSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2CdSb ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Cd and one Sb atom. The Rh–Cd bond length is 2.76 Å. The Rh–Sb bond length is 2.37 Å. Cd is bonded in a linear geometry to two equivalent Rh atoms. Sb is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1682054
title: Materials Data on Rb2U6Pd4S17 by Materials Project

description: Rb2U6Pd4S17 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.62 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.67–2.80 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.73 Å) and four longer (2.90 Å) U–S bond lengths. Pd2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.42 Å) Pd–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Rb1+, two U4+, and one Pd2+ atom to form a mixture of distorted corner and edge-sharing SRbU2Pd trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, three U4+, and one Pd2+ atom. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and four equivalent U4+ atoms.
DOI: 10.17188/1682055
title: Materials Data on Y2MgPd2 by Materials Project

description: MgY2Pd2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Pd atoms. All Mg–Pd bond lengths are 2.98 Å. Y is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.89 Å) and four longer (3.02 Å) Y–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to two equivalent Mg and six equivalent Y atoms.
DOI: 10.17188/1682057
title: Materials Data on Li3V2(CO5)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: 10.17188/1682058
title: Materials Data on GdZrF7 by Materials Project

description: GdZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.23–2.40 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Gd3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Gd3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Gd3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Zr4+ atom.
DOI: 10.17188/1682059
title: Materials Data on Dy2FeGe4 by Materials Project

description: Dy2FeGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to one Fe and ten Ge atoms. The Dy–Fe bond length is 3.11 Å. There are a spread of Dy–Ge bond distances ranging from 3.00–3.11 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and ten Ge atoms. All Dy–Fe bond lengths are 3.32 Å. There are a spread of Dy–Ge bond distances ranging from 3.08–3.29 Å. Fe is bonded in a 5-coordinate geometry to five Dy and five Ge atoms. There are two shorter (2.29 Å) and three longer (2.30 Å) Fe–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Dy, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms.
DOI: 10.17188/1682060
title: Materials Data on Pr2FeAs2O by Materials Project

description: Pr2FeAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Pr2FeAs2O ribbon oriented in the (0, 0, 1) direction. Pr3+ is bonded in a distorted single-bond geometry to one As3- and one O2- atom. The Pr–As bond length is 3.12 Å. The Pr–O bond length is 2.13 Å. Fe2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Fe–As bond lengths are 2.47 Å. As3- is bonded in a linear geometry to one Pr3+ and one Fe2+ atom. O2- is bonded in a linear geometry to two equivalent Pr3+ atoms.
DOI: 10.17188/1682061
title: Materials Data on Li24Ti5Cr7O36 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: 10.17188/1682062
title: Materials Data on Gd(Ni2B)6 by Materials Project

description: Gd(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Gd–B bond lengths are 3.13 Å. There are two inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.08 Å) and one longer (2.11 Å) Ni–B bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Gd3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1682063
title: Materials Data on Dy8In3Co by Materials Project

description: Dy8CoIn3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to one Co and four equivalent In atoms. The Dy–Co bond length is 2.85 Å. There are two shorter (3.27 Å) and two longer (3.80 Å) Dy–In bond lengths. In the second Dy site, Dy is bonded in a 4-coordinate geometry to one Co and four equivalent In atoms. The Dy–Co bond length is 2.85 Å. There are a spread of Dy–In bond distances ranging from 3.09–3.76 Å. In the third Dy site, Dy is bonded to one Co and three equivalent In atoms to form distorted corner-sharing DyIn3Co tetrahedra. The corner-sharing octahedra tilt angles range from 13–48°. The Dy–Co bond length is 2.70 Å. All Dy–In bond lengths are 3.21 Å. In the fourth Dy site, Dy is bonded to six equivalent In atoms to form distorted DyIn6 octahedra that share corners with six equivalent DyIn3Co tetrahedra and faces with two equivalent DyIn6 octahedra. There are three shorter (3.40 Å) and three longer (3.46 Å) Dy–In bond lengths. Co is bonded in a 7-coordinate geometry to seven Dy atoms. In is bonded in a 11-coordinate geometry to eleven Dy atoms.
DOI: 10.17188/1682064
title: Materials Data on Li5Fe3(SbO5)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: 10.17188/1682065
title: Materials Data on YNbTc2 by Materials Project

description: YNbTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YNbTc2 ribbons oriented in the (1, 0, 0) direction. Y3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Y–Tc bond lengths are 2.53 Å. Nb3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.25 Å. Tc3- is bonded in a linear geometry to one Y3+ and one Nb3+ atom.
DOI: 10.17188/1682066
title: Materials Data on Mn3OF6 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: 10.17188/1682067
title: Materials Data on LiF by Materials Project

description: LiF is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form corner-sharing LiF4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.91 Å) Li–F bond length. F1- is bonded to four equivalent Li1+ atoms to form corner-sharing FLi4 tetrahedra.
DOI: 10.17188/1682068
title: Materials Data on Mg by Materials Project

description: Mg crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to ten equivalent Mg atoms. There are eight shorter (3.09 Å) and two longer (3.40 Å) Mg–Mg bond lengths.
DOI: 10.17188/1682069
title: Materials Data on LiTa2O6 by Materials Project

description: LiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.08 Å) and three longer (2.37 Å) Li–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is three shorter (1.97 Å) and three longer (2.01 Å) Ta–O bond length. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ta–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to one Li and two Ta atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ta atoms.