cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744791
title: Materials Data on Gd3AlZnS7 by Materials Project

description: Gd3ZnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one ZnS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one ZnS6 octahedra, edges with four equivalent GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Gd–S bond distances ranging from 2.79–2.96 Å. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with three equivalent GdS7 pentagonal bipyramids, edges with three equivalent GdS7 pentagonal bipyramids, faces with two equivalent ZnS6 octahedra, and faces with three equivalent GdS7 pentagonal bipyramids. There are three shorter (2.37 Å) and three longer (2.85 Å) Zn–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent GdS7 pentagonal bipyramids and edges with three equivalent GdS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Zn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Gd3+ and one Al3+ atom.
DOI: 10.17188/1744792
title: Materials Data on DyNiAs by Materials Project

description: DyNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 3.04 Å. All Dy–As bond lengths are 3.04 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Ni atoms.
DOI: 10.17188/1744793
title: Materials Data on BiI3 by Materials Project

description: BiI3 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two BiI3 ribbons oriented in the (1, 0, 0) direction. Bi3+ is bonded to six I1- atoms to form distorted face-sharing BiI6 pentagonal pyramids. There are a spread of Bi–I bond distances ranging from 3.05–3.28 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1744795
title: Materials Data on KCrClO3 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: 10.17188/1744796
title: Materials Data on ErZnRh by Materials Project

description: ErRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are two shorter (2.90 Å) and three longer (2.93 Å) Er–Rh bond lengths. Rh is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.68 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Rh atoms.
DOI: 10.17188/1744798
title: Materials Data on Fe2S3(NO6)2 by Materials Project

description: Fe2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Fe2(SO4)3 framework. In the Fe2(SO4)3 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S+3.33+ atom.
DOI: 10.17188/1744799
title: Materials Data on Na2Cu(ICl)2 by Materials Project

description: Na2Cu(ICl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four Cl1- atoms to form a mixture of edge and corner-sharing NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.36 Å. All Na–Cl bond lengths are 2.67 Å. Cu2+ is bonded in a square co-planar geometry to four I1- atoms. All Cu–I bond lengths are 2.67 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. Both I–Na bond lengths are 3.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1744800
title: Materials Data on V2CdO10 by Materials Project

description: V2CdO8O2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four oxygen molecules and one V2CdO8 framework. In the V2CdO8 framework, there are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. Cd is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.17–2.74 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Cd atom. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one Cd atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one Cd atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Cd atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cd and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cd and one O atom.
DOI: 10.17188/1744801
title: Materials Data on LaGdN2 by Materials Project

description: GdLaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded to six N3- atoms to form GdN6 octahedra that share corners with six equivalent GdN6 octahedra, edges with four equivalent GdN6 octahedra, and edges with eight equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–N bond lengths are 2.58 Å. La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent LaN6 octahedra, edges with four equivalent LaN6 octahedra, and edges with eight equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–N bond lengths are 2.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Gd3+ and four equivalent La3+ atoms to form a mixture of corner and edge-sharing NLa4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Gd3+ and two equivalent La3+ atoms to form NLa2Gd4 octahedra that share corners with six equivalent NLa2Gd4 octahedra and edges with twelve NLa4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744802
title: Materials Data on Cs2InBiCl6 by Materials Project

description: Cs2InBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent InCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Cs–Cl bond lengths are 4.06 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.01 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one Bi3+ atom.
DOI: 10.17188/1744804
title: Materials Data on Ca5Hf2N6 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: 10.17188/1744805
title: Materials Data on Ca9(MnN4)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: 10.17188/1744806
title: Materials Data on FePO4 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: 10.17188/1744807
title: Materials Data on Mo3P3O16 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: 10.17188/1744808
title: Materials Data on Mn4FeC2 by Materials Project

description: Mn4FeC2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Mn–C bond distances ranging from 1.97–2.20 Å. In the second Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.04 Å) Mn–C bond lengths. In the third Mn site, Mn is bonded to four C atoms to form distorted edge-sharing MnC4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.04 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) Mn–C bond length. In the fifth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.98 Å) and one longer (2.01 Å) Mn–C bond length. Fe is bonded in a 2-coordinate geometry to three C atoms. There are two shorter (1.95 Å) and one longer (2.24 Å) Fe–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to five Mn and two equivalent Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to six Mn and one Fe atom.
DOI: 10.17188/1744809
title: Materials Data on TiNF by Materials Project

description: TiNF crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNF sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent F1- atoms to form a mixture of edge and corner-sharing TiN4F2 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ti–N bond lengths are 2.01 Å. Both Ti–F bond lengths are 2.04 Å. N3- is bonded to four equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing NTi4 trigonal pyramids. F1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1744810
title: Materials Data on SrAg2(IO2)4 by Materials Project

description: SrAg2(O2I)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.59 Å. Ag3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.38 Å. O2- is bonded to one Sr2+, one Ag3+, and two equivalent I2+ atoms to form a mixture of distorted edge and corner-sharing OSrAgI2 tetrahedra. There are one shorter (1.99 Å) and one longer (2.44 Å) O–I bond lengths. I2+ is bonded in a square co-planar geometry to four equivalent O2- atoms.
DOI: 10.17188/1744811
title: Materials Data on NaZnPH2(CO3)2 by Materials Project

description: NaZnPH2(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.34 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.44 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one C1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, one C1+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one C1+ atom.
DOI: 10.17188/1744812
title: Materials Data on K2BaV2ClO7 by Materials Project

description: K2BaV2O7Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to nine equivalent O and one Cl atom. There are three shorter (2.82 Å) and six longer (3.05 Å) K–O bond lengths. The K–Cl bond length is 3.15 Å. Ba is bonded to nine O and three equivalent Cl atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra and edges with six equivalent VO4 tetrahedra. There are six shorter (2.96 Å) and three longer (3.41 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.41 Å. V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with three equivalent BaCl3O9 cuboctahedra. There is three shorter (1.71 Å) and one longer (1.82 Å) V–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent V atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K, one Ba, and one V atom. Cl is bonded to two equivalent K and three equivalent Ba atoms to form corner-sharing ClK2Ba3 trigonal bipyramids.
DOI: 10.17188/1744813
title: Materials Data on Mg2Ni3WS8 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: 10.17188/1744814
title: Materials Data on CeSbSe by Materials Project

description: CeSbSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 5-coordinate geometry to four equivalent Sb1- and five equivalent Se2- atoms. There are a spread of Ce–Sb bond distances ranging from 3.35–3.40 Å. There are a spread of Ce–Se bond distances ranging from 3.02–3.08 Å. Sb1- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb1- atoms. There are a spread of Sb–Sb bond distances ranging from 2.99–3.02 Å. Se2- is bonded to five equivalent Ce3+ atoms to form a mixture of distorted edge and corner-sharing SeCe5 square pyramids.
DOI: 10.17188/1744815
title: Materials Data on Li2SiAu by Materials Project

description: Li2AuSi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Si4- atoms to form corner-sharing LiSi4 tetrahedra. All Li–Si bond lengths are 2.64 Å. In the second Li1+ site, Li1+ is bonded to four equivalent Au2+ atoms to form distorted corner-sharing LiAu4 tetrahedra. All Li–Au bond lengths are 2.64 Å. Au2+ is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Au–Si bond lengths are 2.64 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Au2+ atoms.
DOI: 10.17188/1744816
title: Materials Data on ScZn2Cu by Materials Project

description: ScCuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to six equivalent Cu and eight equivalent Zn atoms. All Sc–Cu bond lengths are 3.13 Å. All Sc–Zn bond lengths are 2.71 Å. Cu is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.71 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Cu atoms.
DOI: 10.17188/1744817
title: Materials Data on Eu2Zn2As3 by Materials Project

description: Eu2Zn2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded to six As3- atoms to form EuAs6 octahedra that share corners with six equivalent EuAs7 pentagonal bipyramids, corners with seven ZnAs4 tetrahedra, edges with four equivalent EuAs6 octahedra, an edgeedge with one EuAs7 pentagonal bipyramid, edges with five ZnAs4 tetrahedra, and a faceface with one EuAs7 pentagonal bipyramid. There are a spread of Eu–As bond distances ranging from 3.04–3.08 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven As3- atoms to form EuAs7 pentagonal bipyramids that share corners with six equivalent EuAs6 octahedra, corners with seven ZnAs4 tetrahedra, an edgeedge with one EuAs6 octahedra, edges with four equivalent EuAs7 pentagonal bipyramids, edges with three ZnAs4 tetrahedra, a faceface with one EuAs6 octahedra, and faces with three equivalent EuAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Eu–As bond distances ranging from 3.15–3.32 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with three equivalent EuAs6 octahedra, corners with three equivalent EuAs7 pentagonal bipyramids, corners with four ZnAs4 tetrahedra, edges with three equivalent EuAs6 octahedra, edges with two equivalent EuAs7 pentagonal bipyramids, and edges with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Zn–As bond distances ranging from 2.56–2.64 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent EuAs6 octahedra, corners with four equivalent EuAs7 pentagonal bipyramids, corners with four ZnAs4 tetrahedra, edges with two equivalent EuAs6 octahedra, an edgeedge with one EuAs7 pentagonal bipyramid, and edges with three ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of Zn–As bond distances ranging from 2.55–2.70 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Eu+2.50+, one Zn2+, and one As3- atom. The As–As bond length is 2.58 Å. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four Eu+2.50+ and three Zn2+ atoms. In the third As3- site, As3- is bonded to three equivalent Eu+2.50+ and four Zn2+ atoms to form distorted edge-sharing AsEu3Zn4 pentagonal bipyramids.
DOI: 10.17188/1744818
title: Materials Data on Li2TiV5O12 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