cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722257
title: Materials Data on NaMnP2NO10 by Materials Project

description: NaMnP2NO10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.08 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 corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.43 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1722258
title: Materials Data on Li3Mn8O16 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: 10.17188/1722259
title: Materials Data on Li2Mn3F10 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: 10.17188/1722260
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.91 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1722262
title: Materials Data on Li3MnPCO7 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: 10.17188/1722263
title: Materials Data on Ba6Zr(Zn3S7)2 by Materials Project

description: Ba6Zr(Zn3S7)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.60 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.62 Å) Zr–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.38 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Zr4+ atom to form distorted SBa5Zr octahedra that share corners with six equivalent SBa5Zr octahedra, edges with two equivalent SBa5Zr octahedra, and faces with four SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Zr4+ atoms to form distorted SBa4Zr2 octahedra that share corners with two equivalent SBa4Zr2 octahedra and faces with eight equivalent SBa5Zr octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Zn2+ atoms. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to four equivalent Zn2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and three Zn2+ atoms.
DOI: 10.17188/1722265
title: Materials Data on Tm4C7 by Materials Project

description: Tm4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Tm–C bond distances ranging from 2.40–2.80 Å. In the second Tm3+ site, Tm3+ is bonded to seven C+1.71- atoms to form distorted TmC7 octahedra that share corners with two equivalent TmC7 octahedra, a cornercorner with one CTm4C trigonal bipyramid, and edges with five equivalent TmC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.45–2.96 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Tm3+ and one C+1.71- atom. The C–C bond length is 1.34 Å. In the second C+1.71- site, C+1.71- is bonded to four Tm3+ and one C+1.71- atom to form distorted CTm4C trigonal bipyramids that share a cornercorner with one TmC7 octahedra, a cornercorner with one CTm6 octahedra, corners with six equivalent CTm4C trigonal bipyramids, and edges with two equivalent CTm6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. The C–C bond length is 1.32 Å. In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Tm3+ and two C+1.71- atoms. In the fourth C+1.71- site, C+1.71- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with two equivalent CTm4C trigonal bipyramids, edges with two equivalent CTm6 octahedra, and edges with four equivalent CTm4C trigonal bipyramids.
DOI: 10.17188/1722266
title: Materials Data on Yb3Nd by Materials Project

description: Yb3Nd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Nd atoms. All Yb–Yb bond lengths are 3.65 Å. All Yb–Nd bond lengths are 3.65 Å. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Yb and six equivalent Nd atoms. All Yb–Nd bond lengths are 4.21 Å. Nd is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.
DOI: 10.17188/1722267
title: Materials Data on LaAs2Pd3 by Materials Project

description: LaPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of La–Pd bond distances ranging from 3.27–3.63 Å. There are a spread of La–As bond distances ranging from 3.18–3.28 Å. In the second La site, La is bonded to six Pd and six As atoms to form LaAs6Pd6 cuboctahedra that share edges with four equivalent PdLa4As4Pd4 cuboctahedra and faces with two equivalent LaAs6Pd6 cuboctahedra. There are four shorter (3.20 Å) and two longer (3.22 Å) La–Pd bond lengths. There are two shorter (3.21 Å) and four longer (3.24 Å) La–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.03 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent La, five Pd, and four As atoms. All Pd–Pd bond lengths are 2.98 Å. There are a spread of Pd–As bond distances ranging from 2.45–2.72 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four As atoms. The Pd–Pd bond length is 2.80 Å. There are a spread of Pd–As bond distances ranging from 2.50–2.78 Å. In the fourth Pd site, Pd is bonded to four equivalent La, four equivalent Pd, and four As atoms to form distorted PdLa4As4Pd4 cuboctahedra that share edges with four equivalent LaAs6Pd6 cuboctahedra and faces with two equivalent PdLa4As4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.75 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent La, one Pd, and four As atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three La and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent La and seven Pd atoms.
DOI: 10.17188/1722268
title: Materials Data on AgAs(SeF2)3 by Materials Project

description: AgAs(SeF2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AgAs(SeF2)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six Se atoms. There are four shorter (2.98 Å) and two longer (3.04 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to two equivalent Se and eight F1- atoms. Both Ag–Se bond lengths are 2.74 Å. There are four shorter (2.74 Å) and four longer (3.15 Å) Ag–F bond lengths. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two Ag1+ and two equivalent Se atoms. Both Se–Se bond lengths are 2.40 Å. In the second Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Ag1+, two Se, and one F1- atom. The Se–Se bond length is 2.36 Å. The Se–F bond length is 3.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+, one As5+, and one Se atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1722269
title: Materials Data on Mg2PO8 by Materials Project

description: Mg2PO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three equivalent PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.38 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Mg atoms. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1722270
title: Materials Data on Li2CoCuO4 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: 10.17188/1722271
title: Materials Data on Na5MnO4 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: 10.17188/1722272
title: Materials Data on PuTcB2 by Materials Project

description: PuTcB2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 3-coordinate geometry to one Tc3- and six equivalent B atoms. The Pu–Tc bond length is 2.85 Å. There are a spread of Pu–B bond distances ranging from 2.65–2.75 Å. Tc3- is bonded in a 7-coordinate geometry to one Pu3+ and six equivalent B atoms. There are a spread of Tc–B bond distances ranging from 2.26–2.31 Å. B is bonded in a 8-coordinate geometry to three equivalent Pu3+, three equivalent Tc3-, and two equivalent B atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1722273
title: Materials Data on H4NF2 by Materials Project

description: N2(H2)3(HF2)2 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of six hydrogen fluoride hydrogen fluoride molecules, six molecular hydrogen molecules, and three nitrogen molecules.
DOI: 10.17188/1722274
title: Materials Data on FeMoClO4 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: 10.17188/1722275
title: Materials Data on Gd3Er by Materials Project

description: ErGd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Gd atoms to form ErGd12 cuboctahedra that share corners with twelve equivalent ErGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Er4 cuboctahedra, faces with six equivalent ErGd12 cuboctahedra, and faces with twelve equivalent GdGd8Er4 cuboctahedra. All Er–Gd bond lengths are 3.56 Å. Gd is bonded to four equivalent Er and eight equivalent Gd atoms to form GdGd8Er4 cuboctahedra that share corners with twelve equivalent GdGd8Er4 cuboctahedra, edges with eight equivalent ErGd12 cuboctahedra, edges with sixteen equivalent GdGd8Er4 cuboctahedra, faces with four equivalent ErGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Er4 cuboctahedra. All Gd–Gd bond lengths are 3.56 Å.
DOI: 10.17188/1722276
title: Materials Data on PrGaPt by Materials Project

description: PrPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Ga atoms. There are a spread of Pr–Pt bond distances ranging from 2.98–3.23 Å. There are a spread of Pr–Ga bond distances ranging from 3.15–3.36 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.70–2.73 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Pt atoms.
DOI: 10.17188/1722277
title: Materials Data on Li3V3P8O29 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: 10.17188/1722278
title: Materials Data on Ba2Cd(BO3)2 by Materials Project

description: Ba2Cd(BO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.01 Å. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.30 Å) and two longer (2.45 Å) Cd–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Cd2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Cd2+, and one B3+ atom.
DOI: 10.17188/1722279
title: Materials Data on SmFeSb2 by Materials Project

description: SmFeSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.24 Å) and four longer (3.31 Å) Sm–Sb bond lengths. Fe3+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.55 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1722280
title: Materials Data on MgZn2Pd by Materials Project

description: MgPdZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPdZn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.87 Å. Pd is bonded in a linear geometry to two equivalent Zn atoms. Both Pd–Zn bond lengths are 2.42 Å. Zn is bonded in a linear geometry to one Mg and one Pd atom.
DOI: 10.17188/1722281
title: Materials Data on Li9Mn2Co5O16 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: 10.17188/1722282
title: Materials Data on TiZn(BiO3)2 by Materials Project

description: TiZn(BiO3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six equivalent BiO5 square pyramids and corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.80 Å) and two longer (1.90 Å) Ti–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent BiO5 square pyramids and corners with two equivalent TiO4 tetrahedra. There are two shorter (1.96 Å) and two longer (2.05 Å) Zn–O bond lengths. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three equivalent TiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Bi3+ atom.
DOI: 10.17188/1722284
title: Materials Data on Tl2SI2 by Materials Project

description: Tl2SI2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tl2SI2 cluster. Tl2+ is bonded in a linear geometry to one S2- and one I1- atom. The Tl–S bond length is 2.50 Å. The Tl–I bond length is 2.89 Å. S2- is bonded in a linear geometry to two equivalent Tl2+ atoms. I1- is bonded in a distorted single-bond geometry to one Tl2+ atom.