cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715958
title: Materials Data on Ca(LuTe2)2 by Materials Project

description: Ca(LuTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent LuTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (3.13 Å) and four longer (3.19 Å) Ca–Te bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.99 Å) and four longer (3.05 Å) Lu–Te bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six LuTe6 octahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Lu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form a mixture of corner and edge-sharing TeCa2Lu3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Lu3+ atoms.
DOI: 10.17188/1715959
title: Materials Data on Ce4CdRu by Materials Project

description: Ce4RuCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Cd atoms. Both Ce–Ru bond lengths are 3.49 Å. Both Ce–Cd bond lengths are 3.34 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent Cd atoms. Both Ce–Ru bond lengths are 2.75 Å. Both Ce–Cd bond lengths are 3.53 Å. In the third Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Ce–Ru bond lengths are 2.92 Å. All Ce–Cd bond lengths are 3.50 Å. Ru is bonded in a 6-coordinate geometry to nine Ce atoms. Cd is bonded to nine Ce and three equivalent Cd atoms to form a mixture of face and corner-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.07 Å.
DOI: 10.17188/1715960
title: Materials Data on Al(NiS2)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: 10.17188/1715961
title: Materials Data on SmErIr2 by Materials Project

description: ErSmIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Er–Ir bond lengths are 2.99 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sm–Ir bond lengths are 2.99 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sm atoms.
DOI: 10.17188/1715962
title: Materials Data on Na2FeNiF7 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: 10.17188/1715963
title: Materials Data on Cs2Si(HO2)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: 10.17188/1715964
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: 10.17188/1715965
title: Materials Data on ZrAl3N4 by Materials Project

description: ZrAl3N4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four equivalent AlN6 octahedra, edges with two equivalent ZrN6 octahedra, and edges with ten AlN6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.16 Å) and four longer (2.26 Å) Zr–N bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with six equivalent AlN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight AlN6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Al–N bond distances ranging from 2.06–2.19 Å. In the second Al3+ site, Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with two equivalent AlN6 octahedra, corners with four equivalent ZrN6 octahedra, edges with two equivalent ZrN6 octahedra, and edges with ten AlN6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (1.99 Å) and two longer (2.16 Å) Al–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Al3+ atoms to form a mixture of edge and corner-sharing NAl6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to two equivalent Zr3+ and four Al3+ atoms to form NZr2Al4 octahedra that share corners with six equivalent NZr2Al4 octahedra and edges with twelve NAl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third N3- site, N3- is bonded to two equivalent Zr3+ and four equivalent Al3+ atoms to form a mixture of edge and corner-sharing NZr2Al4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1715966
title: Materials Data on CoNi(AsS)2 by Materials Project

description: CoNi(AsS)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to three As and three S2- atoms to form CoAs3S3 octahedra that share corners with four equivalent CoAs3S3 octahedra, corners with eight equivalent NiAs3S3 octahedra, corners with three AsCoNi2S tetrahedra, and corners with three SCoNi2As tetrahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Co–As bond distances ranging from 2.34–2.37 Å. There are one shorter (2.28 Å) and two longer (2.29 Å) Co–S bond lengths. Ni2+ is bonded to three As and three S2- atoms to form NiAs3S3 octahedra that share corners with four equivalent NiAs3S3 octahedra, corners with eight equivalent CoAs3S3 octahedra, corners with three AsCoNi2S tetrahedra, and corners with three SCoNi2As tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.40 Å) and one longer (2.42 Å) Ni–As bond lengths. There are a spread of Ni–S bond distances ranging from 2.32–2.34 Å. There are two inequivalent As sites. In the first As site, As is bonded to one Co2+, two equivalent Ni2+, and one S2- atom to form distorted AsCoNi2S tetrahedra that share a cornercorner with one CoAs3S3 octahedra, corners with two equivalent NiAs3S3 octahedra, corners with six AsCoNi2S tetrahedra, and corners with nine SCoNi2As tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°. The As–S bond length is 2.32 Å. In the second As site, As is bonded to two equivalent Co2+, one Ni2+, and one S2- atom to form distorted AsCo2NiS tetrahedra that share a cornercorner with one NiAs3S3 octahedra, corners with two equivalent CoAs3S3 octahedra, corners with six AsCoNi2S tetrahedra, and corners with nine SCoNi2As tetrahedra. The corner-sharing octahedra tilt angles range from 78–81°. The As–S bond length is 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co2+, two equivalent Ni2+, and one As atom to form distorted SCoNi2As tetrahedra that share a cornercorner with one CoAs3S3 octahedra, corners with two equivalent NiAs3S3 octahedra, corners with six SCoNi2As tetrahedra, and corners with nine AsCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°. In the second S2- site, S2- is bonded to two equivalent Co2+, one Ni2+, and one As atom to form distorted SCo2NiAs tetrahedra that share a cornercorner with one NiAs3S3 octahedra, corners with two equivalent CoAs3S3 octahedra, corners with six SCoNi2As tetrahedra, and corners with nine AsCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 78–81°.
DOI: 10.17188/1715967
title: Materials Data on Li3Mn2CoO6 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: 10.17188/1715968
title: Materials Data on Zr2Al3Ni by Materials Project

description: Zr2NiAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Ni, and nine equivalent Al atoms. There are one shorter (3.13 Å) and three longer (3.21 Å) Zr–Zr bond lengths. All Zr–Ni bond lengths are 3.09 Å. There are three shorter (2.99 Å) and six longer (3.07 Å) Zr–Al bond lengths. Ni is bonded to six equivalent Zr and six equivalent Al atoms to form NiZr6Al6 cuboctahedra that share corners with six equivalent NiZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Ni2 cuboctahedra, edges with six equivalent NiZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Ni2 cuboctahedra. All Ni–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Zr, two equivalent Ni, and four equivalent Al atoms to form distorted AlZr6Al4Ni2 cuboctahedra that share corners with four equivalent NiZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Ni2 cuboctahedra, edges with six equivalent AlZr6Al4Ni2 cuboctahedra, faces with six equivalent NiZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Ni2 cuboctahedra. All Al–Al bond lengths are 2.64 Å.
DOI: 10.17188/1715969
title: Materials Data on La2CuSn4 by Materials Project

description: La2CuSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.33–3.47 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Cu and ten Sn atoms. All La–Cu bond lengths are 3.58 Å. There are a spread of La–Sn bond distances ranging from 3.44–3.78 Å. Cu is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.56–2.68 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.26 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four La, two equivalent Cu, and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six La, one Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.97 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six La and two equivalent Sn atoms.
DOI: 10.17188/1715970
title: Materials Data on Sr3Nb by Materials Project

description: Sr3Nb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Nb atoms to form distorted SrSr4Nb4 cuboctahedra that share corners with eight equivalent NbSr12 cuboctahedra, corners with sixteen SrSr4Nb4 cuboctahedra, edges with four equivalent NbSr12 cuboctahedra, edges with sixteen SrSr4Nb4 cuboctahedra, and faces with six equivalent SrSr4Nb4 cuboctahedra. All Sr–Sr bond lengths are 3.80 Å. All Sr–Nb bond lengths are 3.80 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Nb atoms to form SrSr8Nb4 cuboctahedra that share corners with eight equivalent NbSr12 cuboctahedra, corners with twenty SrSr4Nb4 cuboctahedra, edges with sixteen SrSr4Nb4 cuboctahedra, faces with four equivalent SrSr8Nb4 cuboctahedra, and faces with six equivalent NbSr12 cuboctahedra. All Sr–Nb bond lengths are 3.92 Å. Nb is bonded to twelve Sr atoms to form NbSr12 cuboctahedra that share corners with four equivalent NbSr12 cuboctahedra, corners with twenty-four SrSr4Nb4 cuboctahedra, edges with eight equivalent SrSr4Nb4 cuboctahedra, edges with eight equivalent NbSr12 cuboctahedra, faces with four equivalent NbSr12 cuboctahedra, and faces with six equivalent SrSr8Nb4 cuboctahedra.
DOI: 10.17188/1715971
title: Materials Data on Nd(FeB)4 by Materials Project

description: NdFe4B4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Nd3+ is bonded in a 12-coordinate geometry to eight equivalent B3- atoms. There are four shorter (2.79 Å) and four longer (2.84 Å) Nd–B bond lengths. Fe+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Fe–B bond distances ranging from 2.01–2.38 Å. B3- is bonded in a 5-coordinate geometry to two equivalent Nd3+, five equivalent Fe+2.25+, and one B3- atom. The B–B bond length is 1.76 Å.
DOI: 10.17188/1715973
title: Materials Data on CaIn2Rh by Materials Project

description: CaRhIn2 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 Rh and ten In atoms. There are a spread of Ca–Rh bond distances ranging from 3.05–3.26 Å. There are a spread of Ca–In bond distances ranging from 3.34–3.57 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to three Rh and ten In atoms. There are a spread of Ca–Rh bond distances ranging from 2.93–3.17 Å. There are a spread of Ca–In bond distances ranging from 3.35–3.48 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Rh–In bond distances ranging from 2.75–2.83 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Rh–In bond distances ranging from 2.77–2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ca, three Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Ca, three Rh, and four In atoms. There are a spread of In–In bond distances ranging from 3.10–3.26 Å.
DOI: 10.17188/1715974
title: Materials Data on KMnH2C3S3N3O by Materials Project

description: KMnC3N3H2S3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to two equivalent S2- and one O2- atom. There are one shorter (3.42 Å) and one longer (3.51 Å) K–S bond lengths. The K–O bond length is 2.87 Å. Mn2+ is bonded in a distorted octahedral geometry to three N3-, two S2-, and one O2- atom. There are two shorter (2.15 Å) and one longer (2.17 Å) Mn–N bond lengths. There are one shorter (2.72 Å) and one longer (2.77 Å) Mn–S bond lengths. The Mn–O bond length is 2.30 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. 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 0.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Mn2+ and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Mn2+ and one C4+ atom. O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms.
DOI: 10.17188/1715975
title: Materials Data on CdPd2Au by Materials Project

description: Pd2AuCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms. All Pd–Au bond lengths are 2.82 Å. All Pd–Cd bond lengths are 2.82 Å. Au is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Cd atoms. All Au–Cd bond lengths are 3.25 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Au atoms.
DOI: 10.17188/1715976
title: Materials Data on LiCrP2O7 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: 10.17188/1715977
title: Materials Data on Y(GeRh2)2 by Materials Project

description: Y(Rh2Ge)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 2-coordinate geometry to eleven Rh and five Ge atoms. There are a spread of Y–Rh bond distances ranging from 2.81–3.21 Å. There are a spread of Y–Ge bond distances ranging from 3.05–3.29 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y, five Rh, and four Ge atoms. There are a spread of Rh–Rh bond distances ranging from 2.73–2.99 Å. There are a spread of Rh–Ge bond distances ranging from 2.45–2.66 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Y, four Rh, and three Ge atoms. There are two shorter (3.01 Å) and one longer (3.02 Å) Rh–Rh bond lengths. There are one shorter (2.51 Å) and two longer (2.55 Å) Rh–Ge bond lengths. In the third Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y, five Rh, and four Ge atoms. There are two shorter (2.87 Å) and one longer (2.92 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.41–2.65 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Y, six Rh, and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.71 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Y and seven Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Y and eight Rh atoms.
DOI: 10.17188/1715978
title: Materials Data on KH5C3N2O5 by Materials Project

description: KC3N2H5O5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.11 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.42 Å) C–N bond length. The C–O bond length is 1.25 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.36 Å. The C–O bond length is 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+3.33+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five 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 O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C+3.33+ atom.