cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687772
title: Materials Data on Mo3O10 by Materials Project

description: Mo3O10 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.27 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the third O site, O is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1687773
title: Materials Data on KMn4O8 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: 10.17188/1687775
title: Materials Data on Sb3O4F by Materials Project

description: Sb3O4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. The Sb–F bond length is 2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.29 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. F1- is bonded in a linear geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1687776
title: Materials Data on Li2Fe(Si2O5)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: 10.17188/1687777
title: Materials Data on Ho4Mo4O11 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: 10.17188/1687778
title: Materials Data on P2WO8 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: 10.17188/1687779
title: Materials Data on Eu2LuTaO6 by Materials Project

description: LuEu2TaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.15 Å. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent TaO6 octahedra. All Eu–O bond lengths are 2.93 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 EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to one Lu3+, four equivalent Eu2+, and one Ta5+ atom.
DOI: 10.17188/1687780
title: Materials Data on TiMo by Materials Project

description: TiMo crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two TiMo sheets oriented in the (0, 1, 0) direction. Ti is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All Ti–Mo bond lengths are 2.66 Å. Mo is bonded in a 4-coordinate geometry to four equivalent Ti atoms.
DOI: 10.17188/1687781
title: Materials Data on PrH16C2N11O17 by Materials Project

description: PrN5H4O17(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight guanidinium molecules and four PrN5H4O17 clusters. In each PrN5H4O17 cluster, Pr3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.54–2.76 Å. There are three inequivalent N+0.64+ sites. In the first N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. In the third N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. 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 0.98 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+0.64+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+0.64+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+0.64+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N+0.64+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+0.64+ atom.
DOI: 10.17188/1687782
title: Materials Data on Te4Mo(OF4)5 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: 10.17188/1687783
title: Materials Data on VCo4 by Materials Project

description: VCo4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded to six equivalent V and six equivalent Co atoms to form VV6Co6 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with six CoCo12 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve equivalent CoV3Co9 cuboctahedra. All V–V bond lengths are 2.52 Å. All V–Co bond lengths are 2.57 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to three equivalent V and nine Co atoms to form CoV3Co9 cuboctahedra that share corners with twelve CoV3Co9 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve CoV3Co9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.52 Å) Co–Co bond lengths. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoV3Co9 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.52 Å) Co–Co bond lengths. In the third Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoV3Co9 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.52 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoCo12 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoCo12 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.52 Å. In the fifth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoV3Co9 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.52 Å. In the sixth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoV3Co9 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.52 Å) Co–Co bond lengths.
DOI: 10.17188/1687785
title: Materials Data on La2Ti2CoO8 by Materials Project

description: La2Ti2CoO8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.68 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with two equivalent CoO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.81–1.94 Å. Co2+ is bonded to four equivalent O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with four equivalent CoO4 trigonal pyramids. All Co–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1687786
title: Materials Data on Mo by Materials Project

description: Mo crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted body-centered cubic geometry to nine Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.63–3.12 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.68–3.06 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.49–3.24 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to eleven Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.72–3.06 Å.
DOI: 10.17188/1687787
title: Materials Data on Cr(Te2Rh)2 by Materials Project

description: Cr(RhTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent RhTe6 octahedra, edges with two equivalent CrTe6 octahedra, and faces with two equivalent RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.78 Å) and two longer (2.80 Å) Cr–Te bond lengths. Rh3+ is bonded to six Te2- atoms to form RhTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with six equivalent RhTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Rh–Te bond distances ranging from 2.67–2.76 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cr2+ and three equivalent Rh3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Cr2+ and three equivalent Rh3+ atoms.
DOI: 10.17188/1687788
title: Materials Data on MnBO3 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: 10.17188/1687789
title: Materials Data on Sr2HoCu2(BiO4)2 by Materials Project

description: Sr2HoCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.39 Å. Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and one longer (2.57 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–O bond distances ranging from 2.13–2.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ho3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.
DOI: 10.17188/1687790
title: Materials Data on LiPr2Al by Materials Project

description: LiPr2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. All Li–Pr bond lengths are 3.28 Å. Pr is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Pr–Al bond lengths are 3.28 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1687791
title: Materials Data on LiLa3Ti3CrO12 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: 10.17188/1687792
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: 10.17188/1687793
title: Materials Data on UCuSb2 by Materials Project

description: UCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.16 Å) and four longer (3.23 Å) U–Sb bond lengths. Cu2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Cu2+ atoms.
DOI: 10.17188/1687794
title: Materials Data on Ba3Sm by Materials Project

description: Ba3Sm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Sm atoms to form BaBa8Sm4 cuboctahedra that share corners with twelve equivalent BaBa8Sm4 cuboctahedra, edges with eight equivalent SmBa12 cuboctahedra, edges with sixteen BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with fourteen BaBa8Sm4 cuboctahedra. There are four shorter (4.21 Å) and four longer (4.23 Å) Ba–Ba bond lengths. All Ba–Sm bond lengths are 4.21 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Sm atoms to form BaBa8Sm4 cuboctahedra that share corners with four equivalent BaBa8Sm4 cuboctahedra, corners with eight equivalent SmBa12 cuboctahedra, edges with twenty-four BaBa8Sm4 cuboctahedra, faces with six equivalent SmBa12 cuboctahedra, and faces with twelve BaBa8Sm4 cuboctahedra. All Ba–Sm bond lengths are 4.23 Å. Sm is bonded to twelve Ba atoms to form SmBa12 cuboctahedra that share corners with four equivalent SmBa12 cuboctahedra, corners with eight equivalent BaBa8Sm4 cuboctahedra, edges with eight equivalent SmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with fourteen BaBa8Sm4 cuboctahedra.
DOI: 10.17188/1687795
title: Materials Data on SmZnCuAs2 by Materials Project

description: SmCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sm3+ is bonded to six As3- atoms to form SmAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent SmAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.91 Å) and three longer (3.03 Å) Sm–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent SmAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent SmAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.50 Å) and one longer (2.61 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent SmAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent SmAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are one shorter (2.51 Å) and three longer (2.53 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Sm3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted AsSm3Zn3Cu pentagonal bipyramids that share corners with three equivalent AsSm3ZnCu3 pentagonal bipyramids and edges with twelve AsSm3Zn3Cu pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Sm3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing AsSm3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1687796
title: Materials Data on Rb2Pb2N by Materials Project

description: Rb2Pb2N crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted single-bond geometry to two Pb and one N atom. There are one shorter (3.93 Å) and one longer (4.29 Å) Rb–Pb bond lengths. The Rb–N bond length is 2.79 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to two equivalent Pb and two N atoms. There are one shorter (3.59 Å) and one longer (4.28 Å) Rb–Pb bond lengths. There are one shorter (3.11 Å) and one longer (3.12 Å) Rb–N bond lengths. In the third Rb site, Rb is bonded in a 1-coordinate geometry to four Pb and two equivalent N atoms. There are a spread of Rb–Pb bond distances ranging from 3.69–4.03 Å. There are one shorter (2.81 Å) and one longer (3.36 Å) Rb–N bond lengths. In the fourth Rb site, Rb is bonded in a distorted water-like geometry to two equivalent N atoms. There are one shorter (2.87 Å) and one longer (2.99 Å) Rb–N bond lengths. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to five Rb and three Pb atoms. There are a spread of Pb–Pb bond distances ranging from 2.84–3.53 Å. In the second Pb site, Pb is bonded in a single-bond geometry to one Pb and one N atom. The Pb–N bond length is 2.04 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to three Rb and two Pb atoms. The Pb–Pb bond length is 3.46 Å. In the fourth Pb site, Pb is bonded in a distorted single-bond geometry to two Pb and one N atom. The Pb–N bond length is 2.06 Å. There are two inequivalent N sites. In the first N site, N is bonded to four Rb and one Pb atom to form distorted edge-sharing NRb4Pb trigonal bipyramids. In the second N site, N is bonded in a see-saw-like geometry to three Rb and one Pb atom.