cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267657
title: Materials Data on P2Pb3O8 by Materials Project

description: Pb3(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are four shorter (2.62 Å) and two longer (2.63 Å) Pb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom.
DOI: 10.17188/1267658
title: Materials Data on Zn3(PO4)2 by Materials Project

description: Zn3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.59 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.33 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom.
DOI: 10.17188/1267659
title: Materials Data on Na6Nb8(PO7)5 by Materials Project

description: Na6Nb8P5O35 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.64 Å) and two longer (2.70 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 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 NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.51 Å) and three longer (1.56 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb+4.88+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.88+ atoms.
DOI: 10.17188/1267660
title: Materials Data on ScNbO4 by Materials Project

description: ScNbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight equivalent ScO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Nb5+ atom.
DOI: 10.17188/1267662
title: Materials Data on YbSeO3F by Materials Project

description: YbSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.39–2.62 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Yb–F bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.70 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Yb3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ atoms.
DOI: 10.17188/1267663
title: Materials Data on RbLaNb2O7 by Materials Project

description: RbLaNb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.43 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.86 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1267664
title: Materials Data on Li(CuO)2 by Materials Project

description: LiCu2O2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cu–O bond length. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four Cu+1.50+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Cu+1.50+ atoms to form edge-sharing OLi3Cu3 octahedra.
DOI: 10.17188/1267665
title: Materials Data on CsGeBiS4 by Materials Project

description: CsGeBiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.95 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.26 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.45 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ge4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ge4+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ge4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ge4+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1267666
title: Materials Data on CuCSN by Materials Project

description: CuSCN crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cu1+ is bonded to one N3- and three equivalent S2- atoms to form corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.90 Å. There are a spread of Cu–S bond distances ranging from 2.34–2.37 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. S2- is bonded to three equivalent Cu1+ and one C4+ atom to form corner-sharing SCu3C tetrahedra.
DOI: 10.17188/1267667
title: Materials Data on GeS2 (SG:43) 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: 10.17188/1267668
title: Materials Data on Ba7Fe6CuF34 by Materials Project

description: Ba7Fe6CuF34 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–2.87 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF6 octahedra and a cornercorner with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.93–1.97 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (1.87 Å) and four longer (2.24 Å) Cu–F bond lengths. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cu2+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Fe3+ atom.
DOI: 10.17188/1267669
title: Materials Data on K3Na2InO4 by Materials Project

description: K3Na2InO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.17 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.18 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra and an edgeedge with one InO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.51 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 2.29–2.61 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, two Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom.
DOI: 10.17188/1267670
title: Materials Data on CsTaPS6 by Materials Project

description: CsTaPS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.21–2.77 Å. In the second Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two PS4 tetrahedra and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.28–2.63 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share a cornercorner with one TaS7 pentagonal bipyramid and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.09 Å. In the second P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share edges with two TaS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. There are twelve inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the second S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Cs1+, one Ta5+, and one P5+ atom. In the third S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one Ta5+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the fifth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. The S–S bond length is 2.09 Å. In the sixth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the seventh S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to three Cs1+, one Ta5+, and one P5+ atom. In the eighth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to three Cs1+, one Ta5+, and one P5+ atom. In the ninth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the tenth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the eleventh S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. In the twelfth S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to two Cs1+ and two Ta5+ atoms.
DOI: 10.17188/1267671
title: Materials Data on K4NpS2ClO10 by Materials Project

description: K4NpS2O10Cl crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- and one Cl1- atom to form distorted KClO7 hexagonal bipyramids that share a cornercorner with one KClO7 hexagonal bipyramid, a cornercorner with one SO4 tetrahedra, edges with four equivalent KClO7 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.72–3.15 Å. The K–Cl bond length is 3.16 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–2.97 Å. There are one shorter (3.20 Å) and one longer (3.23 Å) K–Cl bond lengths. Np5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.85 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KClO7 hexagonal bipyramid and edges with two equivalent KClO7 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. Cl1- is bonded to six K1+ atoms to form edge-sharing ClK6 octahedra.