cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685888
title: Materials Data on BaLaEuZnO5 by Materials Project

description: BaEuLaZnO5 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–2.97 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.69 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.70 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, one Eu3+, two equivalent La3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, one La3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Eu3+, and two equivalent La3+ atoms to form corner-sharing OBa2La2Eu2 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.
DOI: 10.17188/1685889
title: Materials Data on SrCa7Mn6Al2O20 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: 10.17188/1685890
title: Materials Data on Mg4Al2H12CO18 by Materials Project

description: (Mg2Al(HO)6)4(CO3)2(O2)3 crystallizes in the trigonal P31m space group. The structure is two-dimensional and consists of one carbonic acid molecule; three water molecules; and two Mg2Al(HO)6 sheets oriented in the (0, 0, 1) direction. In each Mg2Al(HO)6 sheet, Mg is bonded to six O atoms to form MgO6 octahedra that share edges with three equivalent MgO6 octahedra and edges with three equivalent AlO6 octahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Mg–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share edges with six equivalent MgO6 octahedra. All Al–O bond lengths are 1.93 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Mg, one Al, and one H atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Mg, one Al, and one H atom.
DOI: 10.17188/1685891
title: Materials Data on Dy2(Al3Ir)3 by Materials Project

description: Dy2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Dy–Ir bond distances ranging from 3.43–3.47 Å. There are a spread of Dy–Al bond distances ranging from 3.05–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Dy and eight Al atoms. There are four shorter (2.57 Å) and four longer (2.62 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.56–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Dy and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Ir atoms.
DOI: 10.17188/1685893
title: Materials Data on Na(CoO2)2 by Materials Project

description: NaCo2O4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of one NaCo2O4 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent CoO6 octahedra, edges with six equivalent CoO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.36 Å) and four longer (2.38 Å) Na–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.88–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.50+ atoms to form a mixture of edge, corner, and face-sharing ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.
DOI: 10.17188/1685894
title: Materials Data on ZrHBr by Materials Project

description: ZrHBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrHBr sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 7-coordinate geometry to four equivalent H1- and three equivalent Br1- atoms. There are one shorter (2.07 Å) and three longer (2.18 Å) Zr–H bond lengths. All Zr–Br bond lengths are 2.76 Å. H1- is bonded to four equivalent Zr2+ atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.
DOI: 10.17188/1685895
title: Materials Data on GePClO2 by Materials Project

description: GePO2Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four GePO2Cl ribbons oriented in the (1, 0, 0) direction. Ge2+ is bonded in a 3-coordinate geometry to two equivalent O2- and one Cl1- atom. Both Ge–O bond lengths are 2.01 Å. The Ge–Cl bond length is 2.34 Å. P3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. O2- is bonded in a bent 150 degrees geometry to one Ge2+ and one P3+ atom. Cl1- is bonded in a single-bond geometry to one Ge2+ atom.
DOI: 10.17188/1685896
title: Materials Data on FeSO8 by Materials Project

description: (Fe2S2O13)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two trioxidane molecules and one Fe2S2O13 ribbon oriented in the (1, 0, 0) direction. In the Fe2S2O13 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three SO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.76–2.07 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.62–2.03 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Fe atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1685900
title: Materials Data on FeOF 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: 10.17188/1685902
title: Materials Data on Li3Mn4(P2O7)4 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: 10.17188/1685903
title: Materials Data on Er3Al2Ni6H7 by Materials Project

description: Er3Ni6Al2H7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent H atoms. All Er–H bond lengths are 2.14 Å. Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent H atoms. Both Ni–Al bond lengths are 2.51 Å. Both Ni–H bond lengths are 1.70 Å. Al is bonded in a distorted linear geometry to six equivalent Ni and two equivalent H atoms. Both Al–H bond lengths are 2.00 Å. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Er and one Al atom to form a mixture of edge and corner-sharing HEr3Al tetrahedra. In the second H site, H is bonded to four equivalent Ni atoms to form distorted corner-sharing HNi4 tetrahedra.
DOI: 10.17188/1685904
title: Materials Data on LiMn(PO3)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: 10.17188/1685905
title: Materials Data on ZrMnN2 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: 10.17188/1685906
title: Materials Data on CdPt3 by Materials Project

description: Pt3Cd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to nine Pt+0.67- and three equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing PtCd3Pt9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.89 Å) Pt–Pt bond lengths. All Pt–Cd bond lengths are 2.86 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form PtPt12 cuboctahedra that share corners with six equivalent PtPt12 cuboctahedra, edges with eighteen PtCd3Pt9 cuboctahedra, and faces with eighteen PtCd3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.89 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to nine Pt+0.67- and three equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing PtCd3Pt9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.89 Å) Pt–Pt bond lengths. All Pt–Cd bond lengths are 2.86 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to sixteen Pt+0.67- atoms to form a mixture of corner, edge, and face-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.82–5.78 Å. In the fifth Pt+0.67- site, Pt+0.67- is bonded to nine Pt+0.67- and three equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing PtCd3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.89 Å. All Pt–Cd bond lengths are 2.86 Å. In the sixth Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form PtPt12 cuboctahedra that share corners with eleven PtPt12 cuboctahedra, edges with sixteen PtCd3Pt9 cuboctahedra, and faces with twenty-one PtCd3Pt9 cuboctahedra. There are six shorter (2.82 Å) and six longer (2.89 Å) Pt–Pt bond lengths. In the seventh Pt+0.67- site, Pt+0.67- is bonded to thirteen Pt+0.67- and three equivalent Cd2+ atoms to form distorted PtCd3Pt13 cuboctahedra that share corners with seventeen PtCd3Pt9 cuboctahedra, edges with twenty PtCd3Pt9 cuboctahedra, and faces with twenty-five PtPt12 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.89–5.78 Å. All Pt–Cd bond lengths are 2.86 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.67- atoms. In the second Cd2+ site, Cd2+ is bonded in a distorted hexagonal planar geometry to six Pt+0.67- atoms.
DOI: 10.17188/1685907
title: Materials Data on Mn2F7 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: 10.17188/1685908
title: Materials Data on Yb2AgAu by Materials Project

description: Yb2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Yb–Au bond lengths are 3.13 Å. All Yb–Ag bond lengths are 3.13 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1685910
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1685913
title: Materials Data on Sm2Ge(BO4)2 by Materials Project

description: Sm2Ge(BO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one B3+, and one Ge4+ atom.
DOI: 10.17188/1685914
title: Materials Data on LaFeO3 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: 10.17188/1685915
title: Materials Data on Ta2MnRe by Materials Project

description: Ta2ReMn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Mn atoms. All Ta–Re bond lengths are 2.72 Å. All Ta–Mn bond lengths are 2.72 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Mn atoms. All Re–Mn bond lengths are 3.15 Å. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Re atoms.
DOI: 10.17188/1685916
title: Materials Data on AsCClO2F3 by Materials Project

description: CF3AsO2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and two AsO2Cl clusters. In each AsO2Cl cluster, As5+ is bonded in a distorted see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of As–O bond distances ranging from 1.73–1.90 Å. The As–Cl bond length is 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent As5+ atoms. Cl1- is bonded in a 1-coordinate geometry to one As5+ atom.
DOI: 10.17188/1685917
title: Materials Data on Fe2O3 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: 10.17188/1685918
title: Materials Data on DyIO9 by Materials Project

description: DyO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.78 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one O and one I atom. The O–O bond length is 1.25 Å. The O–I bond length is 2.78 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Dy, one O, and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.58 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Dy and one I atom. The O–I bond length is 2.20 Å. In the fourth O site, O is bonded in a water-like geometry to one O and one I atom. The O–O bond length is 1.26 Å. The O–I bond length is 2.46 Å. In the fifth O site, O is bonded in a water-like geometry to one Dy and one I atom. The O–I bond length is 1.91 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Dy and one O atom. In the seventh O site, O is bonded in an L-shaped geometry to one Dy and one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one O atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. I is bonded in a 6-coordinate geometry to six O atoms.
DOI: 10.17188/1685919
title: Materials Data on LiLu(WO4)2 by Materials Project

description: LiLu(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.64 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Lu–O bond distances ranging from 2.19–2.25 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LuO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Lu3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Lu3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent W6+ atoms.
DOI: 10.17188/1685920
title: Materials Data on NiH20Se2(NO7)2 by Materials Project

description: NiH12(SeO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one NiH12(SeO7)2 sheet oriented in the (1, 0, 0) direction. In the NiH12(SeO7)2 sheet, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.