cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753934
title: Materials Data on TeC2Se2(N2Cl)2 by Materials Project

description: C2TeSe2(N2Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2TeSe2(N2Cl)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.91 Å. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.78 Å. Te4+ is bonded in a 3-coordinate geometry to two Se2- and one Cl1- atom. There are one shorter (2.56 Å) and one longer (2.83 Å) Te–Se bond lengths. The Te–Cl bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+1.50-, one Te4+, and one Cl1- atom. The Se–Cl bond length is 2.20 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N+1.50- and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1753935
title: Materials Data on YTm3(SnPd2)4 by Materials Project

description: Tm3Y(Pd2Sn)4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six Sn atoms. There are a spread of Tm–Pd bond distances ranging from 2.89–2.94 Å. All Tm–Sn bond lengths are 3.38 Å. In the second Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.91 Å) and six longer (2.94 Å) Tm–Pd bond lengths. All Tm–Sn bond lengths are 3.38 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. All Y–Pd bond lengths are 2.94 Å. All Y–Sn bond lengths are 3.39 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. The Pd–Tm bond length is 2.89 Å. All Pd–Y bond lengths are 2.94 Å. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. All Pd–Tm bond lengths are 2.94 Å. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Tm, one Y, and four Sn atoms. There are one shorter (2.89 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Tm and eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Tm, three equivalent Y, and eight Pd atoms.
DOI: 10.17188/1753936
title: Materials Data on CaSO6 by Materials Project

description: CaSO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CaSO4 sheets oriented in the (0, 1, 0) direction. In each CaSO4 sheet, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the third O site, O is bonded in a water-like geometry to one Ca and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Ca and one S atom.
DOI: 10.17188/1753937
title: Materials Data on SmAs2Au by Materials Project

description: SmAuAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Sm–As bond distances ranging from 3.00–3.20 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Sm–As bond distances ranging from 3.00–3.21 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.81 Å) Au–As bond lengths. In the second Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.82 Å) Au–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Sm3+ and four Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Sm3+ and four Au3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to four Sm3+ and three equivalent As3- atoms. There are a spread of As–As bond distances ranging from 2.59–2.98 Å.
DOI: 10.17188/1753938
title: Materials Data on MgAlNi2 by Materials Project

description: MgNi2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgNi2Al ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ni atoms. Both Mg–Ni bond lengths are 2.54 Å. Ni is bonded in a linear geometry to one Mg and one Al atom. The Ni–Al bond length is 2.23 Å. Al is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1753940
title: Materials Data on LiFePHO5 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: 10.17188/1753941
title: Materials Data on Co2O3F 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: 10.17188/1753944
title: Materials Data on LiNi(PO3)4 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: 10.17188/1753945
title: Materials Data on Sr2LaCu2(BiO4)2 by Materials Project

description: Sr2LaCu2(BiO4)2 crystallizes in the orthorhombic Cccm 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 2.70–2.95 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All La–O bond lengths are 2.54 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BiO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.47 Å) Cu–O bond lengths. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with two equivalent BiO5 square pyramids, and edges with five equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.
DOI: 10.17188/1753946
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: 10.17188/1753947
title: Materials Data on Na3B3(HO2)4 by Materials Project

description: Na3B3(HO2)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.33–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.35 Å. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are four 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 1.00 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one B3+, and one H1+ atom.
DOI: 10.17188/1753948
title: Materials Data on LiV3O5F3 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: 10.17188/1753949
title: Materials Data on CaMn3O6 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: 10.17188/1753951
title: Materials Data on ZrB4Mo by Materials Project

description: ZrMoB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr4+ is bonded to twelve equivalent B+1.50- atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent MoB12 cuboctahedra, faces with two equivalent MoB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.52 Å. Mo2+ is bonded to twelve equivalent B+1.50- atoms to form MoB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent MoB12 cuboctahedra. All Mo–B bond lengths are 2.43 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr4+, three equivalent Mo2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.81 Å.
DOI: 10.17188/1753952
title: Materials Data on ErCd2 by Materials Project

description: ErCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded to two equivalent Er and six equivalent Cd atoms to form ErEr2Cd6 hexagonal bipyramids that share corners with two equivalent ErEr2Cd6 hexagonal bipyramids, corners with six equivalent CdEr3Cd5 hexagonal bipyramids, edges with six equivalent ErEr2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdEr3Cd5 hexagonal bipyramids. Both Er–Er bond lengths are 3.21 Å. All Er–Cd bond lengths are 3.15 Å. Cd is bonded to three equivalent Er and five equivalent Cd atoms to form distorted CdEr3Cd5 hexagonal bipyramids that share corners with three equivalent ErEr2Cd6 hexagonal bipyramids, corners with five equivalent CdEr3Cd5 hexagonal bipyramids, edges with nine equivalent ErEr2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdEr3Cd5 hexagonal bipyramids. There are three shorter (3.16 Å) and two longer (3.21 Å) Cd–Cd bond lengths.
DOI: 10.17188/1753953
title: Materials Data on CrH9C6(S2O)3 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: 10.17188/1753955
title: Materials Data on Li5Ti3Mn2(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1753956
title: Materials Data on CaCoF6 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: 10.17188/1753957
title: Materials Data on KCO3 by Materials Project

description: KCO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KCO3 sheets oriented in the (0, 0, 1) direction. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.21 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to four equivalent K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom.
DOI: 10.17188/1753960
title: Materials Data on LiCoCuO4 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: 10.17188/1753961
title: Materials Data on TiB2W by Materials Project

description: TiWB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ti–B bond distances ranging from 2.33–2.47 Å. W2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.33–2.47 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Ti4+, four equivalent W2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ti4+, three equivalent W2+, and two equivalent B3- atoms.
DOI: 10.17188/1753963
title: Materials Data on NaIn(TeO3)2 by Materials Project

description: NaIn(TeO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–3.11 Å. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent In3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one In3+, and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one In3+, and one Te4+ atom.
DOI: 10.17188/1753964
title: Materials Data on Li2FeO2 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: 10.17188/1753965
title: Materials Data on Pa3Br by Materials Project

description: Pa3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Br atoms to form a mixture of distorted edge and corner-sharing PaBr4 cuboctahedra. All Pa–Br bond lengths are 3.19 Å. In the second Pa site, Pa is bonded in a distorted square co-planar geometry to four equivalent Br atoms. All Pa–Br bond lengths are 3.21 Å. Br is bonded to twelve Pa atoms to form a mixture of face, edge, and corner-sharing BrPa12 cuboctahedra.
DOI: 10.17188/1753966
title: Materials Data on Mg3Si4(SbO7)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