cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654859
title: Materials Data on ThTlCuSe3 by Materials Project

description: ThCuTlSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded to six Se2- atoms to form ThSe6 octahedra that share corners with two equivalent ThSe6 octahedra, edges with two equivalent ThSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.91 Å) and four longer (2.92 Å) Th–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ThSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.57 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.86 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Th4+, one Cu1+, and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Th4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1654860
title: Materials Data on Rb2AgRuF6 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: 10.17188/1654861
title: Materials Data on Fe(HO)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: 10.17188/1654862
title: Materials Data on Eu3Ni7B2 by Materials Project

description: Eu3Ni7B2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted trigonal planar geometry to three equivalent Eu and three equivalent Ni atoms. All Eu–Eu bond lengths are 3.02 Å. All Eu–Ni bond lengths are 3.02 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to twelve equivalent Ni and six B atoms. All Eu–Ni bond lengths are 2.94 Å. All Eu–B bond lengths are 3.02 Å. In the third Eu site, Eu is bonded to three equivalent Eu and nine Ni atoms to form distorted EuEu3Ni9 cuboctahedra that share corners with three equivalent NiEu6Ni6 cuboctahedra, edges with six equivalent EuEu3Ni9 cuboctahedra, and faces with three equivalent NiEu6Ni6 cuboctahedra. There are six shorter (2.76 Å) and three longer (3.02 Å) Eu–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three Eu, one Ni, and two B atoms. The Ni–Ni bond length is 2.71 Å. There are one shorter (1.99 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Eu and six equivalent Ni atoms to form NiEu6Ni6 cuboctahedra that share corners with three equivalent EuEu3Ni9 cuboctahedra, edges with six equivalent NiEu6Ni6 cuboctahedra, and faces with three equivalent EuEu3Ni9 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Eu and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Eu and six equivalent Ni atoms.
DOI: 10.17188/1654863
title: Materials Data on Yb2SnPd2 by Materials Project

description: Yb2Pd2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Sn atoms. There are two shorter (2.85 Å) and four longer (2.98 Å) Yb–Pd bond lengths. All Yb–Sn bond lengths are 3.40 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Yb, one Pd, and two equivalent Sn atoms. The Pd–Pd bond length is 2.90 Å. Both Pd–Sn bond lengths are 2.95 Å. Sn is bonded to eight equivalent Yb and four equivalent Pd atoms to form a mixture of corner and face-sharing SnYb8Pd4 cuboctahedra.
DOI: 10.17188/1654864
title: Materials Data on CsTbP2O7 by Materials Project

description: CsTbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.64 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–48°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Tb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Tb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Tb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Tb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Tb3+, and one P5+ atom.
DOI: 10.17188/1654865
title: Materials Data on KLi3 by Materials Project

description: KLi2Li is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four lithium molecules and one KLi2 framework. In the KLi2 framework, K is bonded in a body-centered cubic geometry to eight equivalent Li atoms. All K–Li bond lengths are 3.48 Å. Li is bonded to four equivalent K atoms to form a mixture of edge and corner-sharing LiK4 tetrahedra.
DOI: 10.17188/1654866
title: Materials Data on Li2CrNi(PO4)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: 10.17188/1654867
title: Materials Data on GdFe2BiO6 by Materials Project

description: GdFe2BiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.60 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Fe3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Gd3+, two equivalent Fe3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 tetrahedra.
DOI: 10.17188/1654868
title: Materials Data on SrVCuHO5 by Materials Project

description: SrVCuHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is three shorter (1.73 Å) and one longer (1.82 Å) V–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one V5+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one V5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one V5+, and one Cu2+ atom.
DOI: 10.17188/1654870
title: Materials Data on Nd3SnN by Materials Project

description: Nd3SnN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Nd–Sn bond lengths are 3.55 Å. Both Nd–N bond lengths are 2.51 Å. Sn is bonded to twelve equivalent Nd atoms to form SnNd12 cuboctahedra that share corners with twelve equivalent SnNd12 cuboctahedra, faces with six equivalent SnNd12 cuboctahedra, and faces with eight equivalent NNd6 octahedra. N is bonded to six equivalent Nd atoms to form NNd6 octahedra that share corners with six equivalent NNd6 octahedra and faces with eight equivalent SnNd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654871
title: Materials Data on YSiPt by Materials Project

description: YPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Si atoms. There are a spread of Y–Pt bond distances ranging from 3.00–3.19 Å. There are a spread of Y–Si bond distances ranging from 2.98–3.19 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.51–2.71 Å. Si is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Pt atoms.
DOI: 10.17188/1654872
title: Materials Data on BAsH4NO4F by Materials Project

description: NH4BAsO4F crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four ammonium molecules and two BAsO4F sheets oriented in the (0, 0, 1) direction. In each BAsO4F sheet, B3+ is bonded to three O2- and one F1- atom to form BO3F tetrahedra that share corners with three equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. The B–F bond length is 1.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent BO3F tetrahedra. There is one shorter (1.68 Å) and three longer (1.74 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one As5+ atom. F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1654874
title: Materials Data on ZrAl6Mo by Materials Project

description: ZrMoAl6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, edges with eight equivalent MoAl12 cuboctahedra, edges with sixteen equivalent AlZr2Al8Mo2 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with eight equivalent AlZr2Al8Mo2 cuboctahedra. There are four shorter (2.74 Å) and eight longer (2.96 Å) Zr–Al bond lengths. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with four equivalent MoAl12 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Al8Mo2 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with eight equivalent AlZr2Al8Mo2 cuboctahedra. There are four shorter (2.74 Å) and eight longer (2.86 Å) Mo–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Mo and eight equivalent Al atoms. All Al–Al bond lengths are 2.86 Å. In the second Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Zr and eight equivalent Al atoms. All Al–Al bond lengths are 2.96 Å. In the third Al site, Al is bonded to two equivalent Zr, two equivalent Mo, and eight Al atoms to form distorted AlZr2Al8Mo2 cuboctahedra that share corners with twelve equivalent AlZr2Al8Mo2 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, edges with eight equivalent AlZr2Al8Mo2 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, and faces with ten equivalent AlZr2Al8Mo2 cuboctahedra. All Al–Al bond lengths are 2.74 Å.
DOI: 10.17188/1654875
title: Materials Data on MnSn(BO3)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: 10.17188/1654876
title: Materials Data on Co3OF5 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: 10.17188/1654877
title: Materials Data on Ho8Mg(Ge2O7)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: 10.17188/1654878
title: Materials Data on DyCo5Si3 by Materials Project

description: DyCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Dy3+ is bonded to six Si4- atoms to form distorted DySi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent DySi6 pentagonal pyramids. There are a spread of Dy–Si bond distances ranging from 2.90–2.94 Å. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent DySi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent DySi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.34 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent DySi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent DySi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.29–2.32 Å. In the third Co+1.80+ site, Co+1.80+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.25 Å) and two longer (2.40 Å) Co–Si bond lengths. In the fourth Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.26–2.38 Å. In the fifth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent DySi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent DySi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.32 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Dy3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Co+1.80+ atoms.
DOI: 10.17188/1654879
title: Materials Data on Ba10MgMn6(O12F)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: 10.17188/1654880
title: Materials Data on Sr2GdMoO6 by Materials Project

description: Sr2GdMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.02 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are two shorter (2.28 Å) and four longer (2.30 Å) Gd–O bond lengths. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Mo–O bond distances ranging from 2.00–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Gd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Gd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Gd3+, and one Mo5+ atom to form distorted corner-sharing OSr2GdMo tetrahedra.
DOI: 10.17188/1654881
title: Materials Data on Nd4AlSi5(NO)7 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: 10.17188/1654882
title: Materials Data on BaAgSbS3O by Materials Project

description: BaAgSbS3O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Ba–S bond distances ranging from 3.33–3.50 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.68 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.63 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded to two Ba2+, one Ag1+, one Sb5+, and one O2- atom to form a mixture of distorted edge and corner-sharing SBa2AgSbO square pyramids. The S–O bond length is 3.25 Å. In the third S2- site, S2- is bonded to three Ba2+, one Ag1+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SBa3AgSb square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Ag1+, and one Sb5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two Ag1+, one Sb5+, and one O2- atom. The S–O bond length is 3.09 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+, two Ag1+, and one Sb5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom.
DOI: 10.17188/1654883
title: Materials Data on LiMn(PO3)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