cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1673049
title: Materials Data on LiCr2O3 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: 10.17188/1673050
title: Materials Data on CoAgO3 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: 10.17188/1673051
title: Materials Data on Na2HgP6(NO9)2 by Materials Project

description: Na2Hg(PO3)6N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one Na2Hg(PO3)6 framework. In the Na2Hg(PO3)6 framework, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one HgO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.52 Å. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.27–2.49 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HgO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HgO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–63°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HgO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Hg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Hg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one P5+ atom.
DOI: 10.17188/1673052
title: Materials Data on Yb4Rh6Pb19 by Materials Project

description: Yb4Rh6Pb19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Yb–Pb bond distances ranging from 3.33–3.62 Å. Rh is bonded in a 7-coordinate geometry to one Rh and six Pb atoms. The Rh–Rh bond length is 2.80 Å. There are a spread of Rh–Pb bond distances ranging from 2.72–2.89 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Yb and two equivalent Rh atoms. In the second Pb site, Pb is bonded in a tetrahedral geometry to four equivalent Yb atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Yb and two equivalent Rh atoms.
DOI: 10.17188/1673053
title: Materials Data on HfCrCuS4 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: 10.17188/1673055
title: Materials Data on ThCo2Ni3 by Materials Project

description: ThCo2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eight equivalent Co and ten Ni atoms. All Th–Co bond lengths are 3.20 Å. There are a spread of Th–Ni bond distances ranging from 2.83–3.14 Å. Co is bonded to four equivalent Th, two equivalent Co, and six Ni atoms to form CoTh4Co2Ni6 cuboctahedra that share corners with four equivalent NiTh4Co4Ni4 cuboctahedra, corners with twelve equivalent CoTh4Co2Ni6 cuboctahedra, edges with four equivalent NiTh4Co4Ni4 cuboctahedra, edges with six equivalent CoTh4Co2Ni6 cuboctahedra, faces with four equivalent NiTh4Co4Ni4 cuboctahedra, and faces with six equivalent CoTh4Co2Ni6 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. There are four shorter (2.45 Å) and two longer (2.49 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Co, and four equivalent Ni atoms to form NiTh4Co4Ni4 cuboctahedra that share corners with eight equivalent CoTh4Co2Ni6 cuboctahedra, corners with eight equivalent NiTh4Co4Ni4 cuboctahedra, edges with two equivalent NiTh4Co4Ni4 cuboctahedra, edges with eight equivalent CoTh4Co2Ni6 cuboctahedra, faces with two equivalent NiTh4Co4Ni4 cuboctahedra, and faces with eight equivalent CoTh4Co2Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th, four equivalent Co, and two equivalent Ni atoms.
DOI: 10.17188/1673056
title: Materials Data on CrPC5Cl3O5 by Materials Project

description: Cr(CO)5PCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphorus trichloride molecules and four Cr(CO)5 clusters. In each Cr(CO)5 cluster, Cr3+ is bonded in a square pyramidal geometry to five C1+ atoms. There is one shorter (1.90 Å) and four longer (1.92 Å) Cr–C bond length. There are five inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C1+ site, C1+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.
DOI: 10.17188/1673057
title: Materials Data on Dy2NiAs2 by Materials Project

description: Dy2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Dy–Ni bond lengths are 3.04 Å. There are three shorter (2.90 Å) and three longer (3.04 Å) Dy–As bond lengths. Ni is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent As atoms. All Ni–As bond lengths are 2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Ni atoms. In the second As site, As is bonded to six equivalent Dy atoms to form edge-sharing AsDy6 octahedra.
DOI: 10.17188/1673058
title: Materials Data on Li2Co2NiO6 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: 10.17188/1673059
title: Materials Data on Mg3Si4(SnO7)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: 10.17188/1673060
title: Materials Data on BaFe2(P2O7)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: 10.17188/1673061
title: Materials Data on NpGeO2 by Materials Project

description: NpGeO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Np is bonded to six equivalent O atoms to form distorted edge-sharing NpO6 octahedra. There are two shorter (2.29 Å) and four longer (2.34 Å) Np–O bond lengths. Ge is bonded in a square co-planar geometry to four equivalent O atoms. All Ge–O bond lengths are 2.53 Å. O is bonded in a 5-coordinate geometry to three equivalent Np and two equivalent Ge atoms.
DOI: 10.17188/1673062
title: Materials Data on LiHg2Pt by Materials Project

description: LiPtHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPtHg2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.65 Å. Pt is bonded in a linear geometry to two equivalent Hg atoms. Both Pt–Hg bond lengths are 2.69 Å. Hg is bonded in a linear geometry to one Li and one Pt atom.
DOI: 10.17188/1673063
title: Materials Data on MnOF 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: 10.17188/1673064
title: Materials Data on Rb2AgSbCl6 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: 10.17188/1673065
title: Materials Data on SrCa7Mn6Cr2O22 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: 10.17188/1673066
title: Materials Data on K2LiC3(SN)3 by Materials Project

description: K2LiC3(NS)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to three N3- and five S2- atoms. There are a spread of K–N bond distances ranging from 3.01–3.09 Å. There are a spread of K–S bond distances ranging from 3.31–3.61 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to three N3- and five S2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.17 Å. There are a spread of K–S bond distances ranging from 3.29–3.63 Å. Li1+ is bonded in a distorted tetrahedral geometry to three N3- and one S2- atom. There are a spread of Li–N bond distances ranging from 2.03–2.11 Å. The Li–S bond length is 2.66 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 1.19 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 1.19 Å. The C–S bond length is 1.63 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two K1+, one Li1+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two K1+, one Li1+, and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one C4+ atom.
DOI: 10.17188/1673067
title: Materials Data on ZrTaTe4 by Materials Project

description: ZrTe2TaTe2 is trigonal omega-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TaTe2 sheet oriented in the (0, 0, 1) direction and one ZrTe2 sheet oriented in the (0, 0, 1) direction. In the TaTe2 sheet, Ta5+ is bonded to six equivalent Te2- atoms to form edge-sharing TaTe6 octahedra. All Ta–Te bond lengths are 2.83 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the ZrTe2 sheet, Zr3+ is bonded to six equivalent Te2- atoms to form edge-sharing ZrTe6 octahedra. All Zr–Te bond lengths are 2.90 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Zr3+ atoms.
DOI: 10.17188/1673068
title: Materials Data on Nd2Te3MoO12 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: 10.17188/1673069
title: Materials Data on DyMoClO4 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: 10.17188/1673070
title: Materials Data on PmSm3 by Materials Project

description: Sm3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Pm atoms to form SmPm4Sm8 cuboctahedra that share corners with twelve equivalent SmPm4Sm8 cuboctahedra, edges with eight equivalent PmSm12 cuboctahedra, edges with sixteen equivalent SmPm4Sm8 cuboctahedra, faces with four equivalent PmSm12 cuboctahedra, and faces with fourteen equivalent SmPm4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.64 Å. All Sm–Pm bond lengths are 3.64 Å. Pm is bonded to twelve equivalent Sm atoms to form PmSm12 cuboctahedra that share corners with twelve equivalent PmSm12 cuboctahedra, edges with twenty-four equivalent SmPm4Sm8 cuboctahedra, faces with six equivalent PmSm12 cuboctahedra, and faces with twelve equivalent SmPm4Sm8 cuboctahedra.
DOI: 10.17188/1673071
title: Materials Data on LiVF5 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: 10.17188/1673074
title: Materials Data on Cs2Ca2(SO4)3 by Materials Project

description: Cs2Ca2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.43 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.68 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.34 Å) and three longer (2.35 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Ca–O bond lengths are 2.36 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–47°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ca2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Ca2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ca2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Ca2+, and one S6+ atom.
DOI: 10.17188/1673075
title: Materials Data on MoO2 by Materials Project

description: MoO2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoO2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent O2- atoms to form distorted edge-sharing MoO6 pentagonal pyramids. All Mo–O bond lengths are 2.06 Å. O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1673076
title: Materials Data on ZnH14C2N10(ClO7)2 by Materials Project

description: Zn(H2O)2(CH3N3)2(NH2)2(NO2)2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; four guanidine molecules; four hydroxylamine, n-hydroxy- molecules; four ClO4 clusters; and two zinc dihydrate molecules. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1673077
title: Materials Data on LiAlSiO4 by Materials Project

description: LiAlSiO4 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1673078
title: Materials Data on RbMg6Sb by Materials Project

description: RbMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Sb atoms to form a mixture of face and corner-sharing RbMg10Sb2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.49–3.58 Å. Both Rb–Sb bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, three Mg, and two equivalent Sb atoms. There are two shorter (3.35 Å) and one longer (3.36 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. There are four shorter (3.20 Å) and two longer (3.37 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Rb, two equivalent Mg, and one Sb atom. The Mg–Sb bond length is 3.02 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.53 Å. Sb is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms.
DOI: 10.17188/1673079
title: Materials Data on Pr2Fe17H3 by Materials Project

description: Pr2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.03 Å) and three longer (3.33 Å) Pr–Fe bond lengths. All Pr–H bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with four equivalent FePr2Fe10 cuboctahedra, corners with two equivalent HPr2Fe4 octahedra, faces with four equivalent FePr2Fe10 cuboctahedra, and faces with four equivalent HPr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.74 Å. The Fe–H bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.66 Å. The Fe–H bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. The Fe–Fe bond length is 2.39 Å. H is bonded to two equivalent Pr and four Fe atoms to form HPr2Fe4 octahedra that share corners with two equivalent FePr2Fe10 cuboctahedra, corners with four equivalent HPr2Fe4 octahedra, and faces with four equivalent FePr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.