cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710100
title: Materials Data on U by Materials Project

description: U is Hg_xSn structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded to eight equivalent U atoms to form a mixture of corner and edge-sharing UU8 hexagonal bipyramids. There are a spread of U–U bond distances ranging from 2.83–2.89 Å.
DOI: 10.17188/1710101
title: Materials Data on CrPO5 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: 10.17188/1710102
title: Materials Data on CaLaMn2O6 by Materials Project

description: CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.79 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.68 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two La3+ and two Mn+3.50+ atoms.
DOI: 10.17188/1710103
title: Materials Data on UCl2O15 by Materials Project

description: UO7(ClO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four UO7 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each UO7 cluster, U is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.94–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1710104
title: Materials Data on Sm4Pt by Materials Project

description: Sm4Pt is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sm4Pt clusters. Sm is bonded in a single-bond geometry to one Pt atom. The Sm–Pt bond length is 2.70 Å. Pt is bonded in a tetrahedral geometry to four equivalent Sm atoms.
DOI: 10.17188/1710106
title: Materials Data on Ca2VBiO6 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: 10.17188/1710107
title: Materials Data on CaH16C4(N7O2)2 by Materials Project

description: CaC4H16(N7O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CaC4H16(N7O2)2 clusters. Ca2+ is bonded in an octahedral geometry to two equivalent N+1.86- and four O2- atoms. Both Ca–N bond lengths are 2.45 Å. There are two shorter (2.33 Å) and two longer (2.38 Å) Ca–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are seven inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a linear geometry to two N+1.86- atoms. There is one shorter (1.18 Å) and one longer (1.19 Å) N–N bond length. In the second N+1.86- site, N+1.86- is bonded in a single-bond geometry to one N+1.86- atom. In the third N+1.86- site, N+1.86- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one N+1.86- atom. In the fourth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom.
DOI: 10.17188/1710108
title: Materials Data on Co(MoO6)3 by Materials Project

description: (MoO4)3CoO6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four cobalt;hexahydrate molecules and two MoO4 ribbons oriented in the (1, 0, 0) direction. In each MoO4 ribbon, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.69–2.45 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.50 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.47 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mo and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mo and one O atom. 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 single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms.
DOI: 10.17188/1710113
title: Materials Data on UC3N4O11 by Materials Project

description: UO2(N2)2(CO3)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules; twelve carbonic acid molecules; and four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules.
DOI: 10.17188/1710115
title: Materials Data on Th3Pt5 by Materials Project

description: Th3Pt5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to ten Pt atoms. There are a spread of Th–Pt bond distances ranging from 3.00–3.58 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to six equivalent Th and four Pt atoms. All Pt–Pt bond lengths are 2.88 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Th and three equivalent Pt atoms.
DOI: 10.17188/1710116
title: Materials Data on Ba8(MnN3)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: 10.17188/1710118
title: Materials Data on CSN2 by Materials Project

description: CN2S crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of four CN2S ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a linear geometry to two equivalent N1- atoms. Both C–N bond lengths are 1.22 Å. N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.67 Å. S2- is bonded in an L-shaped geometry to two equivalent N1- atoms.
DOI: 10.17188/1710119
title: Materials Data on YTlSe2 by Materials Project

description: YTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent YSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Y–Se bond lengths are 2.90 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent YSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–Se bond lengths are 3.35 Å. Se2- is bonded to three equivalent Y3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SeY3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1710120
title: Materials Data on NaLi2MnPCO7 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: 10.17188/1710121
title: Materials Data on Dy(NO5)3 by Materials Project

description: DyN3O11(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four oxygen molecules and two DyN3O11 clusters. In each DyN3O11 cluster, Dy is bonded in a 2-coordinate geometry to one N and seven O atoms. The Dy–N bond length is 2.09 Å. There are a spread of Dy–O bond distances ranging from 1.91–2.97 Å. There are three inequivalent N sites. In the first N site, N is bonded in a 3-coordinate geometry to three O atoms. There are a spread of N–O bond distances ranging from 0.98–1.52 Å. In the second N site, N is bonded in a distorted rectangular see-saw-like geometry to one Dy and three O atoms. There are a spread of N–O bond distances ranging from 0.89–1.78 Å. In the third N site, N is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.46 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Dy and one O atom. The O–O bond length is 1.15 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Dy and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Dy and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one Dy and one N atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Dy and one N atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Dy and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1710122
title: Materials Data on Cr2H28C10N6O7 by Materials Project

description: Cr2O7(C5H14N3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four schembl668226 molecules and two Cr2O7 clusters. In each Cr2O7 cluster, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. In the second Cr2+ site, Cr2+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr2+ atom.
DOI: 10.17188/1710123
title: Materials Data on YMnGaO5 by Materials Project

description: YGaMnO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.51 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent GaO5 square pyramids and edges with two equivalent MnO6 octahedra. There is two shorter (1.91 Å) and four longer (1.94 Å) Mn–O bond length. Ga3+ is bonded to five O2- atoms to form distorted GaO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one GaO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ga–O bond distances ranging from 1.89–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Mn4+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Ga3+ atom.
DOI: 10.17188/1710124
title: Materials Data on Rb6CuAgO4 by Materials Project

description: Rb6AgCuO4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.96–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.11 Å. In the fourth Rb1+ site, Rb1+ is bonded to four O2- atoms to form corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.90–3.10 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.67–3.36 Å. Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.04 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Cu1+ atom.
DOI: 10.17188/1710125
title: Materials Data on Mg2Bi by Materials Project

description: BiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing MgMg6Bi6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.39 Å. There are four shorter (3.37 Å) and two longer (3.44 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.22 Å. Bi is bonded in a 12-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1710126
title: Materials Data on PmLuTl2 by Materials Project

description: LuPmTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Lu–Tl bond lengths are 3.30 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Pm atoms.
DOI: 10.17188/1710127
title: Materials Data on FeI(NO)2 by Materials Project

description: FeI(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeI(NO)2 clusters. Fe3+ is bonded to two N1+ and two equivalent I1- atoms to form distorted edge-sharing FeI2N2 tetrahedra. Both Fe–N bond lengths are 1.79 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Fe–I bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.19 Å. In the second N1+ site, N1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. I1- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1710130
title: Materials Data on Y3Er by Materials Project

description: ErY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Y atoms to form ErY12 cuboctahedra that share corners with six equivalent ErY12 cuboctahedra, corners with twelve equivalent YY8Er4 cuboctahedra, edges with eighteen equivalent YY8Er4 cuboctahedra, faces with eight equivalent ErY12 cuboctahedra, and faces with twelve equivalent YY8Er4 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.63 Å) Er–Y bond lengths. Y is bonded to four equivalent Er and eight equivalent Y atoms to form YY8Er4 cuboctahedra that share corners with four equivalent ErY12 cuboctahedra, corners with fourteen equivalent YY8Er4 cuboctahedra, edges with six equivalent ErY12 cuboctahedra, edges with twelve equivalent YY8Er4 cuboctahedra, faces with four equivalent ErY12 cuboctahedra, and faces with sixteen equivalent YY8Er4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.53–3.65 Å.