cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736648
title: Materials Data on Mg2NiW3S8 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: 10.17188/1736650
title: Materials Data on Er(AlFe)6 by Materials Project

description: ErFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.22 Å) and eight longer (3.27 Å) Er–Fe bond lengths. There are a spread of Er–Al bond distances ranging from 2.85–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, four Fe, and six Al atoms. All Fe–Fe bond lengths are 2.49 Å. There are two shorter (2.51 Å) and four longer (2.59 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Al6Fe4 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.62 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, six Fe, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Er, six Fe, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1736651
title: Materials Data on InAgPd2 by Materials Project

description: Pd2AgIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2AgIn ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Ag and one In atom. The Pd–Ag bond length is 2.66 Å. The Pd–In bond length is 2.50 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms. In is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1736652
title: Materials Data on TiTl2(TeO4)3 by Materials Project

description: TiTl2(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.35 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent Te6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one Te6+ atom.
DOI: 10.17188/1736653
title: Materials Data on RbGe by Materials Project

description: RbGe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded to six equivalent Ge atoms to form a mixture of corner and edge-sharing RbGe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Ge bond lengths are 3.59 Å. Ge is bonded to six equivalent Rb atoms to form a mixture of corner and edge-sharing GeRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736654
title: Materials Data on NdCdPd by Materials Project

description: NdPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.10 Å) and one longer (3.16 Å) Nd–Pd bond lengths. There are two shorter (3.33 Å) and four longer (3.42 Å) Nd–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.95 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Nd and four Pd atoms.
DOI: 10.17188/1736655
title: Materials Data on TiVO3 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: 10.17188/1736656
title: Materials Data on Nb2Pd by Materials Project

description: Nb2Pd crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two Nb2Pd sheets oriented in the (0, 0, 1) direction. Nb is bonded in a 12-coordinate geometry to four equivalent Pd atoms. There are two shorter (2.81 Å) and two longer (3.03 Å) Nb–Pd bond lengths. Pd is bonded to eight equivalent Nb and four equivalent Pd atoms to form a mixture of distorted corner and face-sharing PdNb8Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å.
DOI: 10.17188/1736657
title: Materials Data on Y2TlIn by Materials Project

description: Y2TlIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2TlIn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Tl and one In atom. The Y–Tl bond length is 3.04 Å. The Y–In bond length is 3.03 Å. Tl is bonded in a linear geometry to two equivalent Y atoms. In is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1736658
title: Materials Data on Mn(BO4)4 by Materials Project

description: MnO5(B4O10)O is alpha Niobium phosphide structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two (B4O10)O clusters and two MnO5 clusters. In each (B4O10)O cluster, there are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.45 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.46 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the sixth O site, O is bonded in a single-bond geometry to one B and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In each MnO5 cluster, Mn is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.59–1.80 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom.
DOI: 10.17188/1736659
title: Materials Data on MnOs3 by Materials Project

description: MnOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to twelve equivalent Os+0.67- atoms to form a mixture of face and corner-sharing MnOs12 cuboctahedra. There are six shorter (2.62 Å) and six longer (2.71 Å) Mn–Os bond lengths. Os+0.67- is bonded to four equivalent Mn2+ atoms to form a mixture of distorted face, edge, and corner-sharing OsMn4 cuboctahedra.
DOI: 10.17188/1736660
title: Materials Data on Sr6Zn(RuO6)2 by Materials Project

description: Sr6Zn(RuO6)2 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m 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 2.46–2.92 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 2.41–2.90 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 2.52–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.92–2.07 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.07 Å) and two longer (2.11 Å) Zn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with thirteen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with two equivalent OSr4ZnRu octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the second O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with eleven OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4ZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with fifteen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with two equivalent OSr4ZnRu octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru5+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+, one Ru5+, and one Zn2+ atom to form distorted OSr4ZnRu octahedra that share corners with thirteen OSr5Ru octahedra, an edgeedge with one OSr4ZnRu octahedra, and faces with seven OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1736661
title: Materials Data on U2C4NO15 by Materials Project

description: (U(CO3)2)2NOO2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; two nitroxyl molecules; and two U(CO3)2 ribbons oriented in the (-1, 0, 1) direction. In each U(CO3)2 ribbon, U+4.50+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U+4.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U+4.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U+4.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U+4.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U+4.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U+4.50+ atom.
DOI: 10.17188/1736663
title: Materials Data on CuH9C5NO5 by Materials Project

description: CuC5NH9O5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CuC5NH9O5 cluster. Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.25 Å. There are five inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the fourth C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to three C+0.40+ atoms. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom.
DOI: 10.17188/1736664
title: Materials Data on VP2O7 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: 10.17188/1736665
title: Materials Data on Li2AgAs by Materials Project

description: Li2AgAs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2AgAs ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to one Ag1+ and one As3- atom. The Li–Ag bond length is 2.56 Å. The Li–As bond length is 2.51 Å. Ag1+ is bonded in a linear geometry to two equivalent Li1+ atoms. As3- is bonded in a linear geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1736666
title: Materials Data on Li2V3CrO8 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: 10.17188/1736667
title: Materials Data on La2ThS5 by Materials Project

description: ThLa2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.75–2.91 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form distorted SLa2Th2 trigonal pyramids that share corners with six SLa4Th square pyramids, corners with two equivalent SLa4Th trigonal bipyramids, corners with six equivalent SLa2Th2 trigonal pyramids, edges with three SLa4Th square pyramids, edges with two equivalent SLa4Th trigonal bipyramids, and an edgeedge with one SLa2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent La3+ atoms to form distorted SLa4Th trigonal bipyramids that share corners with six SLa4Th square pyramids, corners with four equivalent SLa4Th trigonal bipyramids, corners with four equivalent SLa2Th2 trigonal pyramids, edges with six SLa4Th square pyramids, and edges with four equivalent SLa2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent La3+ atoms to form SLa4Th square pyramids that share corners with four equivalent SLa4Th square pyramids, corners with five equivalent SLa4Th trigonal bipyramids, corners with eight equivalent SLa2Th2 trigonal pyramids, edges with three SLa4Th square pyramids, edges with two equivalent SLa4Th trigonal bipyramids, edges with two equivalent SLa2Th2 trigonal pyramids, and a faceface with one SLa4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent La3+ atoms to form distorted SLa4Th square pyramids that share corners with eight SLa4Th square pyramids, a cornercorner with one SLa4Th trigonal bipyramid, corners with four equivalent SLa2Th2 trigonal pyramids, an edgeedge with one SLa4Th square pyramid, edges with four equivalent SLa4Th trigonal bipyramids, edges with four equivalent SLa2Th2 trigonal pyramids, and a faceface with one SLa4Th square pyramid.
DOI: 10.17188/1736668
title: Materials Data on Dy6MnBi2 by Materials Project

description: Dy6MnBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing DyMn2Bi2 tetrahedra. Both Dy–Mn bond lengths are 2.89 Å. Both Dy–Bi bond lengths are 3.27 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Dy–Mn bond length is 3.28 Å. All Dy–Bi bond lengths are 3.34 Å. Mn is bonded in a 9-coordinate geometry to nine Dy atoms. Bi is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1736669
title: Materials Data on Cu3(P2O7)2 by Materials Project

description: Cu3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.58 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.52 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 a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom.