cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757485
title: Materials Data on Li2Co2(SO4)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
DOI: 10.17188/1757486
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: 10.17188/1757487
title: Materials Data on Ta4AlN3 by Materials Project

description: Ta4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six N atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ta–Al bond lengths are 2.83 Å. All Ta–N bond lengths are 2.20 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1757489
title: Materials Data on Cs3Re2Cl10O by Materials Project

description: Cs3Re2OCl10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with four equivalent ReCl5O octahedra. There are eight shorter (3.68 Å) and four longer (3.81 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.59 Å. Re+4.50+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and faces with four equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.83 Å. There are four shorter (2.38 Å) and one longer (2.39 Å) Re–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Re+4.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Re+4.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re+4.50+ atom.
DOI: 10.17188/1757490
title: Materials Data on CaUI6 by Materials Project

description: CaUI6 is Upper Bainite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–I bond lengths are 3.17 Å. U4+ is bonded to six equivalent I1- atoms to form UI6 octahedra that share corners with six equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All U–I bond lengths are 3.02 Å. I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one U4+ atom.
DOI: 10.17188/1757491
title: Materials Data on Gd2SbO2 by Materials Project

description: Gd2SbO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. There are two shorter (3.49 Å) and two longer (3.57 Å) Gd–Sb bond lengths. There are one shorter (2.26 Å) and three longer (2.27 Å) Gd–O bond lengths. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Gd3+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1757492
title: Materials Data on TcPt by Materials Project

description: TcPt crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tc2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. All Tc–Pt bond lengths are 2.78 Å. Pt2- is bonded to six equivalent Tc2+ and six equivalent Pt2- atoms to form a mixture of corner, edge, and face-sharing PtTc6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.76 Å.
DOI: 10.17188/1757493
title: Materials Data on BaCu(C2O7)2 by Materials Project

description: BaCu(C2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.45 Å. Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.94 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Cu, and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two O atoms. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Ba, one Cu, and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Cu and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom.
DOI: 10.17188/1757494
title: Materials Data on V(CoN)4 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: 10.17188/1757495
title: Materials Data on USnI6 by Materials Project

description: USnI6 is Upper Bainite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. U4+ is bonded to six equivalent I1- atoms to form UI6 octahedra that share corners with six equivalent SnI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All U–I bond lengths are 3.02 Å. Sn2+ is bonded to six equivalent I1- atoms to form SnI6 octahedra that share corners with six equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sn–I bond lengths are 3.22 Å. I1- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Sn2+ atom.
DOI: 10.17188/1757496
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1757497
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: 10.17188/1757498
title: Materials Data on FeNiMo3N by Materials Project

description: Mo3FeNiN crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo is bonded in a distorted bent 150 degrees geometry to three equivalent Fe, three equivalent Ni, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.86 Å. There are a spread of Mo–Ni bond distances ranging from 2.76–2.79 Å. Both Mo–N bond lengths are 2.09 Å. Fe is bonded to nine equivalent Mo and three equivalent Ni atoms to form FeNi3Mo9 cuboctahedra that share corners with six equivalent FeNi3Mo9 cuboctahedra, corners with nine equivalent NiFe3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent NiFe3Mo9 cuboctahedra, faces with six equivalent FeNi3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Fe–Ni bond lengths are 2.47 Å. Ni is bonded to nine equivalent Mo and three equivalent Fe atoms to form NiFe3Mo9 cuboctahedra that share corners with six equivalent NiFe3Mo9 cuboctahedra, corners with nine equivalent FeNi3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent FeNi3Mo9 cuboctahedra, faces with six equivalent NiFe3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with three equivalent FeNi3Mo9 cuboctahedra, edges with three equivalent NiFe3Mo9 cuboctahedra, faces with four equivalent FeNi3Mo9 cuboctahedra, and faces with four equivalent NiFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1757499
title: Materials Data on Zr3TiCu2 by Materials Project

description: Zr3TiCu2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr3TiCu2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.86 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Cu atoms. All Zr–Ti bond lengths are 2.99 Å. All Zr–Cu bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.93 Å. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Zr atoms.
DOI: 10.17188/1757500
title: Materials Data on LiMnO2 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: 10.17188/1757501
title: Materials Data on Er3Tm by Materials Project

description: TmEr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Er atoms to form TmEr12 cuboctahedra that share corners with six equivalent TmEr12 cuboctahedra, corners with twelve equivalent ErEr8Tm4 cuboctahedra, edges with eighteen equivalent ErEr8Tm4 cuboctahedra, faces with eight equivalent TmEr12 cuboctahedra, and faces with twelve equivalent ErEr8Tm4 cuboctahedra. There are six shorter (3.47 Å) and six longer (3.57 Å) Tm–Er bond lengths. Er is bonded to four equivalent Tm and eight equivalent Er atoms to form ErEr8Tm4 cuboctahedra that share corners with four equivalent TmEr12 cuboctahedra, corners with fourteen equivalent ErEr8Tm4 cuboctahedra, edges with six equivalent TmEr12 cuboctahedra, edges with twelve equivalent ErEr8Tm4 cuboctahedra, faces with four equivalent TmEr12 cuboctahedra, and faces with sixteen equivalent ErEr8Tm4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.47–3.58 Å.
DOI: 10.17188/1757504
title: Materials Data on Sr2TaVO6 by Materials Project

description: Sr2TaVO6 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 TaO6 octahedra, and faces with four equivalent VO6 octahedra. All Sr–O bond lengths are 2.84 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and one V3+ atom.
DOI: 10.17188/1757505
title: Materials Data on FePb2Cl3O5 by Materials Project

description: FePb2O5Cl3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one FePb2O5Cl3 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with two equivalent PbCl2O4 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four O and two Cl atoms to form distorted PbCl2O4 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.12–2.37 Å. There are one shorter (2.47 Å) and one longer (2.57 Å) Pb–Cl bond lengths. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.51 Å. There are one shorter (2.51 Å) and one longer (2.87 Å) Pb–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one Pb atom. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Fe and one Pb atom. In the fifth O site, O is bonded in a water-like geometry to two Pb atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the third Cl site, Cl is bonded in a distorted L-shaped geometry to two Pb atoms.
DOI: 10.17188/1757506
title: Materials Data on Ca4Sn3S10 by Materials Project

description: Ca4Sn3S10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.52 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with eight equivalent CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 43–72°. There are a spread of Ca–S bond distances ranging from 2.78–2.99 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Sn–S bond distances ranging from 2.58–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with five SnS6 octahedra, edges with two equivalent CaS6 octahedra, and a faceface with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Sn–S bond distances ranging from 2.51–2.66 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with six equivalent SCa3Sn tetrahedra, a cornercorner with one SCa3Sn2 trigonal bipyramid, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with four equivalent SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn tetrahedra, edges with two equivalent SCa3Sn2 trigonal bipyramids, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with four equivalent SCa3Sn2 trigonal bipyramids, corners with three equivalent SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn2 trigonal bipyramid.
DOI: 10.17188/1757509
title: Materials Data on Ge(PO2)3 by Materials Project

description: Ge(PO2)3 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three Ge(PO2)3 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ge–O bond lengths are 2.33 Å. In the second Ge4+ site, Ge4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ge–O bond lengths are 1.92 Å. P+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P+2.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P+2.67+ atom.
DOI: 10.17188/1757510
title: Materials Data on Mn2(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
DOI: 10.17188/1757511
title: Materials Data on Li4CoOF5 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: 10.17188/1757512
title: Materials Data on B3Mo by Materials Project

description: MoB3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo3+ is bonded to twelve equivalent B1- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are six shorter (2.34 Å) and six longer (2.35 Å) Mo–B bond lengths. B1- is bonded in a 3-coordinate geometry to four equivalent Mo3+ and three equivalent B1- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) B–B bond length.
DOI: 10.17188/1757513
title: Materials Data on KMn6O12 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: 10.17188/1757514
title: Materials Data on Cs2NbCuF6 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