cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652744
title: Materials Data on Nd2Sn5 by Materials Project

description: Nd2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Sn atoms to form a mixture of corner and face-sharing NdSn12 cuboctahedra. There are a spread of Nd–Sn bond distances ranging from 3.30–3.42 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.27–3.59 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Nd and six Sn atoms. There are four shorter (3.30 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nd and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Nd and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd atoms.
DOI: 10.17188/1652745
title: Materials Data on LaH6C2SNO9 by Materials Project

description: LaC2H2SO9NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one LaC2H2SO9 framework. In the LaC2H2SO9 framework, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ 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 two 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 0.98 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms.
DOI: 10.17188/1652749
title: Materials Data on Ca3Pd by Materials Project

description: Ca3Pd is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 2.97–3.42 Å. In the second Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. There are one shorter (2.89 Å) and one longer (2.99 Å) Ca–Pd bond lengths. Pd is bonded in a 6-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1652750
title: Materials Data on ErGaAu by Materials Project

description: ErAuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. There are a spread of Er–Au bond distances ranging from 3.05–3.22 Å. There are a spread of Er–Ga bond distances ranging from 3.11–3.27 Å. Au is bonded in a 2-coordinate geometry to six equivalent Er, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.83 Å. There are two shorter (2.60 Å) and one longer (2.90 Å) Au–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.56 Å.
DOI: 10.17188/1652751
title: Materials Data on K4Li5(FeO4)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: 10.17188/1652752
title: Materials Data on K2LiMoBr6 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: 10.17188/1652754
title: Materials Data on LiYb4Ti2O10 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: 10.17188/1652755
title: Materials Data on Rb2LiCeF6 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: 10.17188/1652756
title: Materials Data on Ba5Yb2ZrAl2O13 by Materials Project

description: Ba5Yb2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.93 Å) and six longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.80 Å) and six longer (3.07 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.91 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.26 Å) and three longer (2.30 Å) Yb–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–O bond lengths are 2.11 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.76 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Yb3+, and one Zr4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4YbZr octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Yb3+, and one Al3+ atom.
DOI: 10.17188/1652757
title: Materials Data on LaMg6Si by Materials Project

description: Mg6LaSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Si atom. There are two shorter (3.03 Å) and two longer (3.06 Å) Mg–Mg bond lengths. The Mg–Si bond length is 2.94 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent La, and two equivalent Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.21 Å. Both Mg–La bond lengths are 3.32 Å. Both Mg–Si bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–La bond lengths are 3.30 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent Si atoms. Both Mg–Si bond lengths are 3.23 Å. La is bonded in a 2-coordinate geometry to six Mg and two equivalent Si atoms. Both La–Si bond lengths are 3.10 Å. Si is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.
DOI: 10.17188/1652758
title: Materials Data on FePH6(NO2)2 by Materials Project

description: FePH6(NO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to two N3- and four O2- atoms to form FeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–N bond lengths. There are three shorter (2.00 Å) and one longer (2.04 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeN2O4 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1652759
title: Materials Data on CdPt3 by Materials Project

description: Pt3Cd crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to ten Pt+0.67- and two equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing PtCd2Pt10 cuboctahedra. There are eight shorter (2.85 Å) and two longer (2.88 Å) Pt–Pt bond lengths. Both Pt–Cd bond lengths are 2.90 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Cd2+ atoms to form distorted PtCd4Pt8 cuboctahedra that share corners with twelve equivalent PtCd4Pt8 cuboctahedra, edges with sixteen PtCd2Pt10 cuboctahedra, and faces with fourteen PtCd2Pt10 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.90 Å) Pt–Pt bond lengths. All Pt–Cd bond lengths are 2.85 Å. Cd2+ is bonded in a 10-coordinate geometry to ten Pt+0.67- atoms.
DOI: 10.17188/1652760
title: Materials Data on DyAlCu by Materials Project

description: DyCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Al atoms. There are two shorter (3.10 Å) and four longer (3.18 Å) Dy–Cu bond lengths. There are two shorter (3.13 Å) and four longer (3.17 Å) Dy–Al bond lengths. Cu is bonded to six equivalent Dy, two equivalent Cu, and four equivalent Al atoms to form CuDy6Al4Cu2 cuboctahedra that share corners with eight equivalent AlDy6Al2Cu4 cuboctahedra, corners with ten equivalent CuDy6Al4Cu2 cuboctahedra, edges with six equivalent CuDy6Al4Cu2 cuboctahedra, faces with six equivalent CuDy6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlDy6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.72 Å. All Cu–Al bond lengths are 2.68 Å. Al is bonded to six equivalent Dy, four equivalent Cu, and two equivalent Al atoms to form AlDy6Al2Cu4 cuboctahedra that share corners with eight equivalent CuDy6Al4Cu2 cuboctahedra, corners with ten equivalent AlDy6Al2Cu4 cuboctahedra, edges with six equivalent AlDy6Al2Cu4 cuboctahedra, faces with six equivalent AlDy6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuDy6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.71 Å.
DOI: 10.17188/1652761
title: Materials Data on LaZrAu2 by Materials Project

description: LaZrAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaZrAu2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Au atoms. Both La–Au bond lengths are 2.74 Å. Zr is bonded in a linear geometry to two equivalent Au atoms. Both Zr–Au bond lengths are 2.74 Å. Au is bonded in a linear geometry to one La and one Zr atom.
DOI: 10.17188/1652762
title: Materials Data on Mn6Al31Cu2 by Materials Project

description: Mn6Cu2Al31 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.49–2.94 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.49–2.74 Å. In the third Mn site, Mn is bonded in a distorted cuboctahedral geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.44–2.81 Å. In the fourth Mn site, Mn is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Mn–Al bond distances ranging from 2.40–2.53 Å. Cu is bonded in a 12-coordinate geometry to one Cu and eleven Al atoms. The Cu–Cu bond length is 2.68 Å. There are a spread of Cu–Al bond distances ranging from 2.50–2.89 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.07 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and six Al atoms. There are two shorter (2.86 Å) and four longer (3.05 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are two shorter (2.73 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Mn, two equivalent Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.87 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Mn and seven Al atoms. There are one shorter (2.45 Å) and four longer (2.67 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Mn, one Cu, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.95 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and ten Al atoms. There are four shorter (2.75 Å) and one longer (3.00 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are one shorter (2.73 Å) and two longer (2.93 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and six Al atoms. All Al–Al bond lengths are 2.94 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to three Mn and nine Al atoms. There are one shorter (2.74 Å) and one longer (2.95 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Cu and six Al atoms. Both Al–Al bond lengths are 2.78 Å. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Cu, and five Al atoms. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Mn, one Cu, and nine Al atoms. The Al–Al bond length is 2.84 Å.
DOI: 10.17188/1652765
title: Materials Data on Sc2(TeO3)3 by Materials Project

description: Sc2(TeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.28 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.94 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.91 Å) Te–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Sc3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sc3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Sc3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Te4+ atom.
DOI: 10.17188/1652767
title: Materials Data on Li5IO6 by Materials Project

description: Li5O6I is Caswellsilverite-like structured and crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.11–2.14 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Li and one I atom to form a mixture of edge and corner-sharing OLi5I octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The O–I bond length is 1.92 Å. In the second O site, O is bonded to five Li and one I atom to form a mixture of edge and corner-sharing OLi5I octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The O–I bond length is 1.90 Å. In the third O site, O is bonded to five Li and one I atom to form a mixture of edge and corner-sharing OLi5I octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The O–I bond length is 1.91 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1652768
title: Materials Data on Fe3(O2F)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1652769
title: Materials Data on Li3V3P8O29 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: 10.17188/1652770
title: Materials Data on Li8MnFe7(BO3)8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations