cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715544
title: Materials Data on Mn3Cu(SeO3)4 by Materials Project

description: Mn3Cu(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Mn–O bond distances ranging from 2.19–2.31 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–O bond distances ranging from 2.15–2.36 Å. In the third Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Mn–O bond distances ranging from 2.08–2.37 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 2.02–2.46 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu3+, and one Se atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one Se atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one Se atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu3+, and one Se atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn7+, one Cu3+, and one Se atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn7+ and one Se atom.
DOI: 10.17188/1715545
title: Materials Data on ScGaAg2 by Materials Project

description: ScAg2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAg2Ga ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ag atoms. Both Sc–Ag bond lengths are 2.82 Å. Ag is bonded in a linear geometry to one Sc and one Ga atom. The Ag–Ga bond length is 2.62 Å. Ga is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1715546
title: Materials Data on Cu(IN3)2 by Materials Project

description: CuI2N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent N atoms to form CuN6 octahedra that share faces with eight equivalent IN12 cuboctahedra. All Cu–N bond lengths are 1.86 Å. N is bonded in a single-bond geometry to one Cu2+ and four equivalent I1- atoms. All N–I bond lengths are 2.66 Å. I1- is bonded to twelve equivalent N atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, and faces with four equivalent CuN6 octahedra.
DOI: 10.17188/1715547
title: Materials Data on LiFe2O2F3 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: 10.17188/1715548
title: Materials Data on YSnIr by Materials Project

description: YIrSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Sn atoms. There are a spread of Y–Ir bond distances ranging from 2.94–3.19 Å. There are a spread of Y–Sn bond distances ranging from 3.25–3.31 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.70–2.80 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ir atoms.
DOI: 10.17188/1715549
title: Materials Data on La2MgSe4 by Materials Project

description: MgLa2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–Se bond lengths are 2.67 Å. La3+ is bonded to six equivalent Se2- atoms to form LaSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent LaSe6 octahedra. All La–Se bond lengths are 3.02 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent La3+ atoms.
DOI: 10.17188/1715550
title: Materials Data on K3HoSi3O10 by Materials Project

description: K3HoSi3O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to eleven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.07 Å. Ho is bonded to six O atoms to form HoO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.20–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Ho, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to three K, one Ho, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two K, one Ho, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Ho, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to four K and one Si atom.
DOI: 10.17188/1715551
title: Materials Data on Pr(PPd)2 by Materials Project

description: PrPd2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent P atoms. All Pr–Pd bond lengths are 3.27 Å. All Pr–P bond lengths are 3.17 Å. Pd is bonded to four equivalent Pr and four equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing PdPr4P4 cuboctahedra. All Pd–P bond lengths are 2.50 Å. P is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Pd, and one P atom. The P–P bond length is 2.27 Å.
DOI: 10.17188/1715552
title: Materials Data on TiTlAsO5 by Materials Project

description: TiTlAsO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Ti–O bond distances ranging from 1.80–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Ti–O bond distances ranging from 1.76–2.21 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–3.24 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.20 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, two Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, two Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Tl1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, two Tl1+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Tl1+ atoms.
DOI: 10.17188/1715553
title: Materials Data on Dy4(FeB2)3 by Materials Project

description: Dy4(FeB2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Dy–B bond lengths are 2.64 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Dy–B bond lengths are 2.62 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent Fe2+ atoms. Both Fe–Fe bond lengths are 2.47 Å. In the second Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to one Fe2+ and six equivalent B3- atoms. All Fe–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Fe2+, and three equivalent B3- atoms. There is two shorter (1.77 Å) and one longer (1.79 Å) B–B bond length.
DOI: 10.17188/1715554
title: Materials Data on K2MnHgF6 by Materials Project

description: K2MnHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent MnF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.13 Å. Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 2.06 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.35 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mn2+, and one Hg2+ atom.
DOI: 10.17188/1715555
title: Materials Data on Mo2P2O11 by Materials Project

description: (MoO2)2P2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mo–O bond distances ranging from 1.69–2.19 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 four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom.
DOI: 10.17188/1715556
title: Materials Data on TeBr6 by Materials Project

description: TeBr6 is Copper structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two TeBr6 clusters. Te6+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Te–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1715557
title: Materials Data on ErMgAg by Materials Project

description: MgErAg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ag atoms to form a mixture of distorted edge and corner-sharing MgAg4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) Mg–Ag bond lengths. In the second Mg site, Mg is bonded to four Ag atoms to form a mixture of distorted edge and corner-sharing MgAg4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) Mg–Ag bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five Ag atoms. There are four shorter (3.12 Å) and one longer (3.13 Å) Er–Ag bond lengths. In the second Er site, Er is bonded in a 5-coordinate geometry to five Ag atoms. All Er–Ag bond lengths are 3.12 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to three Mg and six Er atoms. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Mg and three Er atoms.
DOI: 10.17188/1715558
title: Materials Data on U2RuC2 by Materials Project

description: U2RuC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U3+ is bonded to five equivalent C4- atoms to form a mixture of edge and corner-sharing UC5 square pyramids. There are one shorter (2.30 Å) and four longer (2.46 Å) U–C bond lengths. Ru2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Ru–C bond lengths are 2.16 Å. C4- is bonded to five equivalent U3+ and one Ru2+ atom to form a mixture of edge and corner-sharing CU5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–16°.
DOI: 10.17188/1715559
title: Materials Data on Ta2VC2 by Materials Project

description: Ta2VC2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ta2VC2 sheets oriented in the (0, 0, 1) direction. Ta3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.15 Å. V2+ is bonded to six equivalent C4- atoms to form edge-sharing VC6 octahedra. All V–C bond lengths are 2.15 Å. C4- is bonded to three equivalent Ta3+ and three equivalent V2+ atoms to form a mixture of edge and corner-sharing CTa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1715560
title: Materials Data on SrNb2CuO7 by Materials Project

description: SrNb2CuO7 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.06 Å) and two longer (2.65 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1715561
title: Materials Data on Hf2Si4Mo3 by Materials Project

description: Hf2Mo3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to seven Si4- atoms to form HfSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent HfSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with two equivalent HfSi7 pentagonal bipyramids, edges with three equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with three equivalent HfSi7 pentagonal bipyramids, and faces with three equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Hf–Si bond distances ranging from 2.72–2.88 Å. There are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent HfSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent HfSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Si bond distances ranging from 2.51–2.80 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent HfSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with three equivalent HfSi7 pentagonal bipyramids, edges with three equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with three equivalent HfSi7 pentagonal bipyramids, and a faceface with one MoSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Mo–Si bond distances ranging from 2.48–2.61 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Hf4+, six Mo+2.67+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+, four Mo+2.67+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+, four Mo+2.67+, and one Si4- atom. The Si–Si bond length is 2.52 Å.