cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662391
title: Materials Data on NaSr2Ta3O9 by Materials Project

description: NaSr2Ta3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight TaO6 octahedra. There are six shorter (2.86 Å) and six longer (2.88 Å) Na–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.86 Å. There are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ta–O bond lengths are 2.02 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three equivalent NaO12 cuboctahedra, and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.01 Å) and three longer (2.03 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three equivalent Sr2+, and two Ta+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.33+ atoms.
DOI: 10.17188/1662393
title: Materials Data on KTb(CO3)2 by Materials Project

description: KTb(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.24 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.51 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, one Tb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Tb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Tb3+, and one C4+ atom.
DOI: 10.17188/1662394
title: Materials Data on FeS4Br4N5 by Materials Project

description: FeNBr4(NS)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four FeNBr4 clusters. In each FeNBr4 cluster, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.71 Å. N+1.80+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.79 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N+1.80+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom.
DOI: 10.17188/1662395
title: Materials Data on LiCoPO4 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: 10.17188/1662396
title: Materials Data on Ca2Cd(BrO2)6 by Materials Project

description: (CaO5Br2)2Cd(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Cd(OBr)2 clusters and two CaO5Br2 ribbons oriented in the (1, 1, 0) direction. In each Cd(OBr)2 cluster, Cd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.13 Å. O2- is bonded in a water-like geometry to one Cd2+ and one Br3+ atom. The O–Br bond length is 1.83 Å. Br3+ is bonded in a single-bond geometry to one O2- atom. In each CaO5Br2 ribbon, Ca2+ is bonded to five O2- atoms to form distorted edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.73 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Br3+ atom. The O–Br bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.72 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1662397
title: Materials Data on Li2MnNiO4 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: 10.17188/1662398
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: 10.17188/1662400
title: Materials Data on Li2Ta2W2O13 by Materials Project

description: Li2Ta2W2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ta and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a tetrahedral geometry to two equivalent Li and two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ta, and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Li atoms.
DOI: 10.17188/1662401
title: Materials Data on Dy6Al43Cr4 by Materials Project

description: Dy6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Cr, and fifteen Al atoms. The Dy–Dy bond length is 3.40 Å. The Dy–Cr bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.04–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.57–2.67 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å. In the sixth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.
DOI: 10.17188/1662402
title: Materials Data on LaCO4 by Materials Project

description: LaCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.77 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.75 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.47–2.65 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent La and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent La and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three La atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three La atoms.
DOI: 10.17188/1662403
title: Materials Data on Dy3AlNiS7 by Materials Project

description: Dy3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent DyS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent DyS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Dy–S bond distances ranging from 2.75–2.99 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, edges with three equivalent DyS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent DyS7 pentagonal bipyramids. There are three shorter (2.40 Å) and three longer (2.52 Å) Ni–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent DyS7 pentagonal bipyramids and edges with three equivalent DyS7 pentagonal bipyramids. There are one shorter (2.24 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Ni2+ atoms to form distorted SDy3Ni2 square pyramids that share corners with two equivalent SDy3Ni2 square pyramids, corners with three equivalent SDy3Al tetrahedra, edges with four equivalent SDy3Ni2 square pyramids, and faces with two equivalent SDy3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Dy3+ and one Al3+ atom to form distorted corner-sharing SDy3Al tetrahedra.
DOI: 10.17188/1662404
title: Materials Data on SmCr2Si2C by Materials Project

description: SmCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Sm–Si bond lengths are 3.07 Å. Both Sm–C bond lengths are 2.66 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.45 Å. Both Cr–C bond lengths are 1.99 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.46 Å. C4- is bonded to two equivalent Sm3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CSm2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1662406
title: Materials Data on U(Zn10Ru)2 by Materials Project

description: U(RuZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.08 Å) and twelve longer (3.13 Å) U–Zn bond lengths. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with six equivalent RuZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ru cuboctahedra, and faces with six equivalent ZnUZn10Ru cuboctahedra. There are six shorter (2.52 Å) and six longer (2.77 Å) Ru–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.03 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.81 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ru, and ten Zn atoms to form distorted ZnUZn10Ru cuboctahedra that share corners with fifteen equivalent ZnUZn10Ru cuboctahedra, edges with two equivalent ZnUZn10Ru cuboctahedra, edges with three equivalent RuZn12 cuboctahedra, a faceface with one RuZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ru cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.89 Å.
DOI: 10.17188/1662407
title: Materials Data on MgBi by Materials Project

description: MgBi crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.06–3.32 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.03–3.29 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Mg atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five Mg atoms.
DOI: 10.17188/1662408
title: Materials Data on Li5V3P8O29 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: 10.17188/1662409
title: Materials Data on K2Pd(S4O13)2 by Materials Project

description: K2Pd(S4O13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.27 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.75 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.80 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom.
DOI: 10.17188/1662410
title: Materials Data on Mg(ScSe2)2 by Materials Project

description: Mg(ScSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.67 Å) and four longer (3.27 Å) Mg–Se bond lengths. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.70–3.22 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Sc3+ atoms.
DOI: 10.17188/1662411
title: Materials Data on Li2CuNiO4 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: 10.17188/1662413
title: Materials Data on BaBiClO2 by Materials Project

description: BaBiO2Cl crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBiO2Cl sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.64 Å. All Ba–Cl bond lengths are 3.33 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.26 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBa2Bi2 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms.