cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716168
title: Materials Data on SrSc4Si5O17 by Materials Project

description: SrSc4(Si2O7)(Si3O10) crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and edges with two equivalent ScO6 pentagonal pyramids. There are a spread of Sc–O bond distances ranging from 2.10–2.25 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one ScO6 pentagonal pyramid. There are a spread of Sc–O bond distances ranging from 2.07–2.26 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra, corners with three equivalent ScO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra, corners with three equivalent ScO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Sc3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Sc3+, and one Si4+ atom.
DOI: 10.17188/1716169
title: Materials Data on BaGe7N10 by Materials Project

description: BaGe7N10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.83 Å) and one longer (2.94 Å) Ba–N bond lengths. There are seven inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.80–1.92 Å. In the second Ge4+ site, Ge4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.79–1.90 Å. In the third Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.81–1.89 Å. In the fourth Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.83–1.88 Å. In the fifth Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.81–1.92 Å. In the sixth Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.84–1.86 Å. In the seventh Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ge–N bond length. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+ and two Ge4+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and two Ge4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms.
DOI: 10.17188/1716170
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. 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 one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.37 Å. In the sixth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the seventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the ninth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths.
DOI: 10.17188/1716171
title: Materials Data on CuAs12P4S12Br by Materials Project

description: Cu(As3PS3)4Br crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four cuprum molecules, four hydrobromic acid molecules, and sixteen As3PS3 clusters. In each As3PS3 cluster, there are three inequivalent As+0.33+ sites. In the first As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the second As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the third As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.10 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom.
DOI: 10.17188/1716172
title: Materials Data on KCa4Si8H16O28F by Materials Project

description: KCa4Si8H16O28F crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 3.00 Å. Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four equivalent SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.52 Å. The Ca–F bond length is 2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. F1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1716173
title: Materials Data on EuMgNi by Materials Project

description: MgEuNi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mg is bonded in a trigonal planar geometry to three equivalent Ni atoms. All Mg–Ni bond lengths are 2.56 Å. Eu is bonded in a 4-coordinate geometry to four equivalent Ni atoms. There are three shorter (3.06 Å) and one longer (3.24 Å) Eu–Ni bond lengths. Ni is bonded in a 7-coordinate geometry to three equivalent Mg and four equivalent Eu atoms.
DOI: 10.17188/1716174
title: Materials Data on UP2C2(NO4)2 by Materials Project

description: U(PO4)2(CN)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two methylamine molecules and one U(PO4)2 sheet oriented in the (0, 0, 1) direction. In the U(PO4)2 sheet, U4+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of U–O bond distances ranging from 1.69–7.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.31–1.92 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.31–1.92 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1716175
title: Materials Data on La21Mn8Sb7C12 by Materials Project

description: La21Mn8C12Sb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La+2.52+ sites. In the first La+2.52+ site, La+2.52+ is bonded in a distorted L-shaped geometry to two equivalent C4- and three Sb3- atoms. Both La–C bond lengths are 2.55 Å. There are two shorter (3.44 Å) and one longer (3.96 Å) La–Sb bond lengths. In the second La+2.52+ site, La+2.52+ is bonded to three equivalent C4- and three equivalent Sb3- atoms to form LaSb3C3 octahedra that share corners with six equivalent LaSb3C3 octahedra, edges with three equivalent LaSb3C3 octahedra, and a faceface with one LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. All La–C bond lengths are 2.72 Å. All La–Sb bond lengths are 3.37 Å. In the third La+2.52+ site, La+2.52+ is bonded to six equivalent Sb3- atoms to form face-sharing LaSb6 octahedra. All La–Sb bond lengths are 3.44 Å. Mn2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Mn–C bond lengths are 1.94 Å. C4- is bonded to four La+2.52+ and two equivalent Mn2+ atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent SbLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine La+2.52+ atoms. In the second Sb3- site, Sb3- is bonded to twelve equivalent La+2.52+ atoms to form SbLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1716176
title: Materials Data on LiNp3 by Materials Project

description: LiNp3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to fourteen Np atoms. There are eight shorter (2.74 Å) and six longer (3.17 Å) Li–Np bond lengths. There are two inequivalent Np sites. In the first Np site, Np is bonded in a 4-coordinate geometry to four equivalent Li and four equivalent Np atoms. All Np–Np bond lengths are 2.74 Å. In the second Np site, Np is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Np atoms.
DOI: 10.17188/1716177
title: Materials Data on K2NaPrI6 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: 10.17188/1716178
title: Materials Data on CaB3HO6 by Materials Project

description: CaB3O5(OH) crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms.
DOI: 10.17188/1716179
title: Materials Data on Rb2LiNdI6 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: 10.17188/1716180
title: Materials Data on Ba2UTiTe7 by Materials Project

description: Ba2UTiTe7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.57–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.81 Å. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.13–3.29 Å. Ti4+ is bonded to six Te2- atoms to form face-sharing TiTe6 octahedra. There are two shorter (2.84 Å) and four longer (2.85 Å) Ti–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Ti4+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Ti4+ atoms. In the third Te2- site, Te2- is bonded to two Ba2+, two equivalent U6+, and two equivalent Ti4+ atoms to form distorted corner-sharing TeBa2U2Ti2 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.07 Å) and one longer (3.11 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.06 Å) and one longer (3.12 Å) Te–Te bond lengths.
DOI: 10.17188/1716181
title: Materials Data on Sc2TlV by Materials Project

description: Sc2VTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2VTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one V and one Tl atom. The Sc–V bond length is 2.61 Å. The Sc–Tl bond length is 2.97 Å. V is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1716182
title: Materials Data on Na3Li3Mn2P2(CO7)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: 10.17188/1716183
title: Materials Data on SmMg2Cr3S8 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: 10.17188/1716184
title: Materials Data on Pm3Tm by Materials Project

description: TmPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Pm atoms to form TmPm12 cuboctahedra that share corners with six equivalent TmPm12 cuboctahedra, corners with twelve equivalent PmPm8Tm4 cuboctahedra, edges with eighteen equivalent PmPm8Tm4 cuboctahedra, faces with eight equivalent TmPm12 cuboctahedra, and faces with twelve equivalent PmPm8Tm4 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.65 Å) Tm–Pm bond lengths. Pm is bonded to four equivalent Tm and eight equivalent Pm atoms to form PmPm8Tm4 cuboctahedra that share corners with four equivalent TmPm12 cuboctahedra, corners with fourteen equivalent PmPm8Tm4 cuboctahedra, edges with six equivalent TmPm12 cuboctahedra, edges with twelve equivalent PmPm8Tm4 cuboctahedra, faces with four equivalent TmPm12 cuboctahedra, and faces with sixteen equivalent PmPm8Tm4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.62–3.67 Å.
DOI: 10.17188/1716185
title: Materials Data on Nd(IO3)3 by Materials Project

description: Nd(IO3)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one O2-, and two I5+ atoms. The O–O bond length is 2.09 Å. There are one shorter (1.93 Å) and one longer (2.56 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.61 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.12 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.87 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to four equivalent O2- atoms.