cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685252
title: Materials Data on TiNbFe4 by Materials Project

description: TiNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti, one Nb, and twelve Fe atoms. All Ti–Ti bond lengths are 2.90 Å. The Ti–Nb bond length is 2.89 Å. There are three shorter (2.76 Å) and nine longer (2.78 Å) Ti–Fe bond lengths. Nb is bonded in a 12-coordinate geometry to one Ti, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.95 Å. There are a spread of Nb–Fe bond distances ranging from 2.76–2.87 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ti, three equivalent Nb, and six Fe atoms to form FeTi3Nb3Fe6 cuboctahedra that share corners with eighteen FeNb6Fe6 cuboctahedra, edges with six equivalent FeTi3Nb3Fe6 cuboctahedra, and faces with eighteen FeNb6Fe6 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Fe–Fe bond lengths.
DOI: 10.17188/1685253
title: Materials Data on Li6MnFe5(BO3)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: 10.17188/1685254
title: Materials Data on Y(NiB)2 by Materials Project

description: Y(NiB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.75 Å. Ni+1.50+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. All Ni–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Ni+1.50+, and one B3- atom. The B–B bond length is 2.25 Å.
DOI: 10.17188/1685255
title: Materials Data on BaFeO4 by Materials Project

description: BaFeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.41 Å. Fe is bonded in a tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom.
DOI: 10.17188/1685256
title: Materials Data on Ho(AlSi)2 by Materials Project

description: Ho(AlSi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho is bonded to six equivalent Si atoms to form distorted HoSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent HoSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Ho–Si bond lengths are 2.96 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent HoSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent HoSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.51 Å) and one longer (2.52 Å) Al–Si bond lengths. Si is bonded to three equivalent Ho and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiHo3Al4 pentagonal bipyramids.
DOI: 10.17188/1685258
title: Materials Data on KZnHCl3 by Materials Project

description: KZnHCl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded to six Cl atoms to form distorted KCl6 pentagonal pyramids that share corners with six equivalent KCl6 pentagonal pyramids and corners with six equivalent ZnHCl3 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.20–3.37 Å. Zn is bonded to one H and three Cl atoms to form ZnHCl3 tetrahedra that share corners with six equivalent KCl6 pentagonal pyramids. The Zn–H bond length is 1.73 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) Zn–Cl bond lengths. H is bonded in a single-bond geometry to one Zn atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Zn atom. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Zn atom. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Zn atom.
DOI: 10.17188/1685259
title: Materials Data on Sr2LuTaO6 by Materials Project

description: Sr2LuTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent TaO6 octahedra. All Sr–O bond lengths are 2.94 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.16 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Ta5+ atom.
DOI: 10.17188/1685260
title: Materials Data on V2Cr3Sb3O16 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: 10.17188/1685262
title: Materials Data on Li2Fe3BiO8 by Materials Project

description: Li2Fe3BiO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are one shorter (1.99 Å) and three longer (2.06 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Bi–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Bi5+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids.
DOI: 10.17188/1685264
title: Materials Data on Pr(MoO2)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: 10.17188/1685265
title: Materials Data on Gd(CuS)3 by Materials Project

description: Gd(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent GdS6 octahedra, and edges with six equivalent CuS4 tetrahedra. There are three shorter (2.78 Å) and three longer (2.79 Å) Gd–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent GdS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent GdS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are three shorter (2.38 Å) and one longer (2.43 Å) Cu–S bond lengths. S2- is bonded in a 6-coordinate geometry to two equivalent Gd3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1685266
title: Materials Data on Li4Ti2Co3Sn3O16 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: 10.17188/1685267
title: Materials Data on CeAgSn by Materials Project

description: CeAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to one Ce, six equivalent Ag, and six equivalent Sn atoms. The Ce–Ce bond length is 2.80 Å. There are three shorter (3.26 Å) and three longer (3.29 Å) Ce–Ag bond lengths. There are three shorter (3.42 Å) and three longer (3.55 Å) Ce–Sn bond lengths. Ag is bonded in a 11-coordinate geometry to six equivalent Ce, three equivalent Ag, and two equivalent Sn atoms. All Ag–Ag bond lengths are 2.96 Å. There are one shorter (3.09 Å) and one longer (3.40 Å) Ag–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to six equivalent Ce, two equivalent Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.97 Å.
DOI: 10.17188/1685268
title: Materials Data on K3Hf by Materials Project

description: K3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Hf atoms to form distorted KK8Hf4 cuboctahedra that share corners with twelve equivalent KK8Hf4 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, edges with sixteen equivalent KK8Hf4 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with fourteen equivalent KK8Hf4 cuboctahedra. All K–K bond lengths are 4.09 Å. All K–Hf bond lengths are 4.09 Å. Hf is bonded to twelve equivalent K atoms to form HfK12 cuboctahedra that share corners with twelve equivalent HfK12 cuboctahedra, edges with twenty-four equivalent KK8Hf4 cuboctahedra, faces with six equivalent HfK12 cuboctahedra, and faces with twelve equivalent KK8Hf4 cuboctahedra.
DOI: 10.17188/1685270
title: Materials Data on LaSn2 by Materials Project

description: LaSn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.26–3.63 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.30 Å.
DOI: 10.17188/1685271
title: Materials Data on FeSiO3 by Materials Project

description: FeSiO3 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.70 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Fe2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one Si4+ atom.
DOI: 10.17188/1685272
title: Materials Data on AlZn10(B4Rh9)2 by Materials Project

description: Zn10Al(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.84 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.83 Å. All Rh–B bond lengths are 2.22 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.86 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.75 Å. Both Rh–B bond lengths are 2.12 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Zn, two equivalent Al, and two equivalent B atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–Al bond lengths are 2.56 Å. Both Rh–B bond lengths are 2.15 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.66 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.
DOI: 10.17188/1685274
title: Materials Data on Mn3Ni4Sn by Materials Project

description: Mn3Ni4Sn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three equivalent Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.47–2.78 Å. All Mn–Sn bond lengths are 3.00 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.48 Å) and six longer (2.54 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Mn and one Sn atom. The Ni–Sn bond length is 2.69 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.
DOI: 10.17188/1685275
title: Materials Data on NdCoAsO by Materials Project

description: NdOCoAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CoAs sheet oriented in the (0, 0, 1) direction and one NdO sheet oriented in the (0, 0, 1) direction. In the CoAs sheet, Co2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.31 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Co2+ atoms. In the NdO sheet, Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Nd–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1685276
title: Materials Data on Y2Se3O20 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: 10.17188/1685277
title: Materials Data on Si by Materials Project

description: Si crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.84 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Si atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Si–Si bond lengths.
DOI: 10.17188/1685278
title: Materials Data on Ca3CrF6 by Materials Project

description: Ca3CrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.13 Å. In the second Ca site, Ca is bonded in a linear geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.12 Å. In the third Ca site, Ca is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.17 Å) and two longer (2.21 Å) Ca–F bond lengths. Cr is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cr–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Ca and one Cr atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to two Ca atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Ca and one Cr atom.
DOI: 10.17188/1685279
title: Materials Data on CdTe2Pb by Materials Project

description: CdPbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share corners with six equivalent CdTe6 octahedra, edges with four equivalent CdTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Te bond lengths are 3.18 Å. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight equivalent CdTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.18 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cd2+ and four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing TeCd2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cd2+ and two equivalent Pb2+ atoms to form TeCd4Pb2 octahedra that share corners with six equivalent TeCd4Pb2 octahedra and edges with twelve TeCd2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1685280
title: Materials Data on TiCr2Re by Materials Project

description: TiCr2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiCr2Re ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Cr atoms. Both Ti–Cr bond lengths are 2.73 Å. Cr is bonded in a linear geometry to one Ti and one Re atom. The Cr–Re bond length is 2.29 Å. Re is bonded in a linear geometry to two equivalent Cr atoms.