cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694691
title: Materials Data on InSbSe3 by Materials Project

description: InSbSe3 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two InSbSe3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.98 Å. Sb3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.66–3.20 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent In3+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeIn2Sb3 square pyramids.
DOI: 10.17188/1694692
title: Materials Data on SmSi3Ir by Materials Project

description: SmIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.36 Å) and one longer (3.39 Å) Sm–Ir bond lengths. There are a spread of Sm–Si bond distances ranging from 3.11–3.37 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Sm and five Si atoms. There are one shorter (2.36 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Sm, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.58 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Sm, two equivalent Ir, and two equivalent Si atoms.
DOI: 10.17188/1694693
title: Materials Data on Ca5Pd2 by Materials Project

description: Ca5Pd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 2.92–3.58 Å. In the second Ca site, Ca is bonded to four equivalent Pd atoms to form distorted edge-sharing CaPd4 tetrahedra. There are two shorter (3.05 Å) and two longer (3.06 Å) Ca–Pd bond lengths. In the third Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.21 Å. Pd is bonded in a 7-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1694694
title: Materials Data on La23Mg4Ir7 by Materials Project

description: Mg4La23Ir7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–La bond distances ranging from 3.52–3.76 Å. In the second Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of face and corner-sharing MgLa9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–La bond distances ranging from 3.49–3.80 Å. There are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 2.93 Å. In the second La site, La is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (3.00 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.89 Å) and one longer (2.94 Å) La–Ir bond lengths. In the fourth La site, La is bonded in a 3-coordinate geometry to three Mg and three Ir atoms. There are two shorter (2.94 Å) and one longer (2.97 Å) La–Ir bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to one Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 3.69 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All La–Ir bond lengths are 2.98 Å. In the seventh La site, La is bonded in a distorted water-like geometry to one Mg and four Ir atoms. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. In the eighth La site, La is bonded in a 4-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (3.54 Å) and one longer (3.67 Å) La–Ir bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All La–Ir bond lengths are 2.93 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight La atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms.
DOI: 10.17188/1694695
title: Materials Data on V3BO5 by Materials Project

description: V3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of V–O bond distances ranging from 2.07–2.23 Å. In the second V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.09 Å) and four longer (2.21 Å) V–O bond lengths. In the third V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of V–O bond distances ranging from 2.01–2.18 Å. In the fourth V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.14 Å) and two longer (2.19 Å) V–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.33+ atoms to form OV5 square pyramids that share corners with two equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, edges with three equivalent OV5 square pyramids, and an edgeedge with one OV4 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded to four V+2.33+ atoms to form OV4 tetrahedra that share corners with three equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, and an edgeedge with one OV5 square pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.33+ and one B3+ atom.
DOI: 10.17188/1694696
title: Materials Data on LiV2(OF)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: 10.17188/1694697
title: Materials Data on MgBiRh2 by Materials Project

description: MgRh2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgRh2Bi ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Rh atoms. Both Mg–Rh bond lengths are 2.64 Å. Rh is bonded in a linear geometry to one Mg and one Bi atom. The Rh–Bi bond length is 2.47 Å. Bi is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1694698
title: Materials Data on Zn(NO6)2 by Materials Project

description: (ZnO5)2(NO3)4O2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitric acid molecules, four water molecules, and four ZnO5 clusters. In each ZnO5 cluster, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.84–2.10 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a single-bond geometry to one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom.
DOI: 10.17188/1694699
title: Materials Data on MgH8C6S2(NO4)2 by Materials Project

description: MgH8(CO4)2(C2NS)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one thiazolo[5,4-d]thiazole molecule and one MgH8(CO4)2 sheet oriented in the (0, 0, 1) direction. In the MgH8(CO4)2 sheet, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four 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 one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fourth 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 (1.68 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one C+2.67+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one C+2.67+ atom.
DOI: 10.17188/1694700
title: Materials Data on K2NaNdI6 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: 10.17188/1694702
title: Materials Data on RbY(TeO3)2 by Materials Project

description: RbY(TeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.15 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–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 Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Y3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Y3+, and one Te4+ atom.
DOI: 10.17188/1694703
title: Materials Data on NbSiRu by Materials Project

description: NbRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.88 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 square pyramids that share corners with six RuSi4 tetrahedra, corners with five equivalent NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 square pyramids, edges with six RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.59–2.68 Å. In the third Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with five equivalent NbSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with two equivalent NbSi5 square pyramids, edges with six RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent NbSi5 square pyramids, corners with ten RuSi4 tetrahedra, corners with two equivalent NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 square pyramids, edges with two equivalent RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are two shorter (2.47 Å) and two longer (2.51 Å) Ru–Si bond lengths. In the second Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent NbSi5 square pyramids, corners with ten RuSi4 tetrahedra, corners with two equivalent NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 square pyramids, edges with two RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are a spread of Ru–Si bond distances ranging from 2.45–2.52 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nb2+ and three Ru2+ atoms.
DOI: 10.17188/1694704
title: Materials Data on Mn7Al4V5 by Materials Project

description: V5Mn7Al4 is Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms. All V–V bond lengths are 2.54 Å. There are a spread of V–Mn bond distances ranging from 2.53–2.56 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. The V–V bond length is 2.53 Å. All V–Mn bond lengths are 2.53 Å. In the third V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are one shorter (2.52 Å) and seven longer (2.53 Å) V–Mn bond lengths. In the fourth V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are one shorter (2.51 Å) and seven longer (2.53 Å) V–Mn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to four V, six Mn, and four Al atoms. There are three shorter (2.93 Å) and three longer (2.94 Å) V–Mn bond lengths. There are three shorter (2.53 Å) and one longer (2.56 Å) V–Al bond lengths. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are three shorter (2.53 Å) and one longer (2.57 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the sixth Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. In the seventh Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Mn–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the third Al site, Al is bonded in a distorted body-centered cubic geometry to one V and seven Mn atoms. In the fourth Al site, Al is bonded in a distorted body-centered cubic geometry to three equivalent V and five Mn atoms.
DOI: 10.17188/1694705
title: Materials Data on Zn3(PO6)2 by Materials Project

description: Zn3(PO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to five O atoms. There are three shorter (1.93 Å) and two longer (2.43 Å) Zn–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in an L-shaped geometry to one Zn and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the sixth O site, O is bonded in a single-bond geometry to one Zn atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.
DOI: 10.17188/1694706
title: Materials Data on DyBiRu2O7 by Materials Project

description: DyRu2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.19 Å) and six longer (2.52 Å) Dy–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent DyO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent DyO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Bi3+ atoms to form ODy2Bi2 tetrahedra that share corners with six ODy2Bi2 tetrahedra and an edgeedge with one ODy2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, two Ru4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ru2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1694708
title: Materials Data on V3H4NO8 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: 10.17188/1694709
title: Materials Data on MnPO4 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: 10.17188/1694710
title: Materials Data on Ba2ZrInO6 by Materials Project

description: Ba2ZrInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 3.03 Å. Zr is bonded to six equivalent O atoms to form ZrO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.11 Å. In is bonded to six equivalent O atoms to form InO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.17 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Zr, and one In atom.