cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741745
title: Materials Data on LiGd3 by Materials Project

description: LiGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Gd atoms to form LiGd12 cuboctahedra that share corners with six equivalent LiGd12 cuboctahedra, corners with twelve equivalent GdLi4Gd8 cuboctahedra, edges with eighteen equivalent GdLi4Gd8 cuboctahedra, faces with eight equivalent LiGd12 cuboctahedra, and faces with twelve equivalent GdLi4Gd8 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.52 Å) Li–Gd bond lengths. Gd is bonded to four equivalent Li and eight equivalent Gd atoms to form distorted GdLi4Gd8 cuboctahedra that share corners with four equivalent LiGd12 cuboctahedra, corners with fourteen equivalent GdLi4Gd8 cuboctahedra, edges with six equivalent LiGd12 cuboctahedra, edges with twelve equivalent GdLi4Gd8 cuboctahedra, faces with four equivalent LiGd12 cuboctahedra, and faces with sixteen equivalent GdLi4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.46–3.59 Å.
DOI: 10.17188/1741746
title: Materials Data on TlSb3F18 by Materials Project

description: TlSb3F18 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one TlSb3F18 sheet oriented in the (0, 0, 1) direction. Tl3+ is bonded in a 6-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.25–2.69 Å. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–2.01 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Tl3+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Tl3+ and one Sb5+ atom.
DOI: 10.17188/1741748
title: Materials Data on Li3Al(CoO3)2 by Materials Project

description: Li3Al(CoO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are three shorter (2.12 Å) and three longer (2.19 Å) Li–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Co–O bond lengths are 2.02 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Al–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1741752
title: Materials Data on O2 by Materials Project

description: O2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two O2 ribbons oriented in the (1, 0, 0) direction. O is bonded in a linear geometry to two equivalent O atoms. Both O–O bond lengths are 1.54 Å.
DOI: 10.17188/1741753
title: Materials Data on CeUO4 by Materials Project

description: UCeO4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.24 Å) and six longer (2.34 Å) U–O bond lengths. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.40 Å) and two longer (2.43 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one U5+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe3U tetrahedra. In the second O2- site, O2- is bonded to three equivalent U5+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra.
DOI: 10.17188/1741754
title: Materials Data on Hg2Te4Xe3(O2F13)2 by Materials Project

description: (XeF2)3(HgTe2(OF5)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgTe2(OF5)2 clusters and six XeF2 clusters. In each HgTe2(OF5)2 cluster, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Hg–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.87 Å. There is two shorter (1.88 Å) and three longer (1.89 Å) Te–F bond length. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1741755
title: Materials Data on La3PrMn4O12 by Materials Project

description: PrLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.86 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.90 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Mn–O bond distances ranging from 2.01–2.06 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 2.01–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, one La3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, one La3+, and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+, two La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+, two La3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+, two La3+, and two Mn3+ atoms.
DOI: 10.17188/1741757
title: Materials Data on Ca2AlClO8 by Materials Project

description: (Ca2AlO8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrochloric acid molecule and one Ca2AlO8 sheet oriented in the (0, 0, 1) direction. In the Ca2AlO8 sheet, Ca is bonded to seven O atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. Al is bonded in a 6-coordinate geometry to six O atoms. All Al–O bond lengths are 1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1741759
title: Materials Data on Ac3Cl by Materials Project

description: Ac3Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Ac3Cl ribbons oriented in the (0, 0, 1) direction. Ac is bonded in a water-like geometry to two equivalent Cl atoms. Both Ac–Cl bond lengths are 3.62 Å. Cl is bonded in a 12-coordinate geometry to six equivalent Ac atoms.
DOI: 10.17188/1741762
title: Materials Data on Cs2ErCl5 by Materials Project

description: Cs2ErCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.83 Å. Er3+ is bonded to six Cl1- atoms to form corner-sharing ErCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–Cl bond distances ranging from 2.55–2.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Er3+ atoms.
DOI: 10.17188/1741764
title: Materials Data on VFe3Cu2(PO4)6 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: 10.17188/1741765
title: Materials Data on Co3BO5 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: 10.17188/1741766
title: Materials Data on V3(O2F)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: 10.17188/1741767
title: Materials Data on Eu2As3 by Materials Project

description: Eu2As3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Eu–As bond distances ranging from 3.15–3.31 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Eu–As bond distances ranging from 3.13–3.44 Å. In the third Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to nine As+1.33- atoms. There are a spread of Eu–As bond distances ranging from 3.09–3.64 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to ten As+1.33- atoms. There are a spread of Eu–As bond distances ranging from 3.02–3.52 Å. In the fifth Eu2+ site, Eu2+ is bonded to eight As+1.33- atoms to form a mixture of distorted corner, edge, and face-sharing EuAs8 hexagonal bipyramids. There are a spread of Eu–As bond distances ranging from 3.09–3.45 Å. There are six inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Eu2+ and two As+1.33- atoms. There are one shorter (2.53 Å) and one longer (2.72 Å) As–As bond lengths. In the second As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Eu2+ and two As+1.33- atoms. The As–As bond length is 2.58 Å. In the third As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Eu2+ and two As+1.33- atoms. The As–As bond length is 2.58 Å. In the fourth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Eu2+ and one As+1.33- atom. The As–As bond length is 2.58 Å. In the fifth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Eu2+ and one As+1.33- atom. In the sixth As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to six Eu2+ and two As+1.33- atoms. The As–As bond length is 2.61 Å.
DOI: 10.17188/1741768
title: Materials Data on Tb3Ga8Rh3 by Materials Project

description: Tb3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Rh and twelve Ga atoms to form distorted face-sharing TbGa12Rh4 cuboctahedra. All Tb–Rh bond lengths are 3.51 Å. There are four shorter (3.19 Å) and eight longer (3.22 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Tb–Rh bond lengths. There are four shorter (3.07 Å) and four longer (3.17 Å) Tb–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Tb and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.61 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Tb, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1741769
title: Materials Data on CsCu3GeSe4 by Materials Project

description: CsCu3GeSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.20 Å. Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.65 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.33 Å. Se2- is bonded to one Cs1+, three equivalent Cu1+, and one Ge4+ atom to form a mixture of corner and edge-sharing SeCsCu3Ge trigonal bipyramids.
DOI: 10.17188/1741770
title: Materials Data on Er2I2O by Materials Project

description: Er2OI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Er2OI2 cluster. Er is bonded in a distorted linear geometry to one O and one I atom. The Er–O bond length is 2.03 Å. The Er–I bond length is 2.82 Å. O is bonded in a linear geometry to two equivalent Er atoms. I is bonded in a single-bond geometry to one Er atom.
DOI: 10.17188/1741771
title: Materials Data on Rb3Li2Ga(MoO4)4 by Materials Project

description: Rb3Li2Ga(MoO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with two equivalent GaO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.26–3.51 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent RbO12 cuboctahedra, edges with four equivalent LiO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.34–3.40 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four RbO12 cuboctahedra. All Li–O bond lengths are 1.95 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three RbO12 cuboctahedra, a cornercorner with one GaO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and edges with three RbO12 cuboctahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent RbO12 cuboctahedra. All Ga–O bond lengths are 1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo6+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ atom.
DOI: 10.17188/1741772
title: Materials Data on Ga2FeN3 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: 10.17188/1741773
title: Materials Data on Y3(SiNi)2 by Materials Project

description: Y3(NiSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Si atoms. Both Y–Ni bond lengths are 2.79 Å. There are four shorter (2.98 Å) and one longer (3.08 Å) Y–Si bond lengths. In the second Y site, Y is bonded to eight equivalent Ni and four equivalent Si atoms to form a mixture of edge and face-sharing YSi4Ni8 cuboctahedra. All Y–Ni bond lengths are 3.12 Å. All Y–Si bond lengths are 3.12 Å. Ni is bonded in a 9-coordinate geometry to six Y, one Ni, and two equivalent Si atoms. The Ni–Ni bond length is 2.36 Å. Both Ni–Si bond lengths are 2.34 Å. Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms.
DOI: 10.17188/1741775
title: Materials Data on Li8Mn7Fe(BO3)8 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