cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749983
title: Materials Data on Rb3IrF6 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: 10.17188/1749984
title: Materials Data on BaMn9V6O26 by Materials Project

description: BaV6Mn9O26 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent MnO6 octahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are six shorter (2.91 Å) and six longer (3.23 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are three inequivalent Mn+2.22+ sites. In the first Mn+2.22+ site, Mn+2.22+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with three equivalent MnO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.15 Å) and three longer (2.21 Å) Mn–O bond lengths. In the second Mn+2.22+ site, Mn+2.22+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.19 Å. In the third Mn+2.22+ site, Mn+2.22+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five equivalent VO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Mn+2.22+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn+2.22+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+2.22+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Mn+2.22+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Mn+2.22+ atoms.
DOI: 10.17188/1749985
title: Materials Data on La2SbAu3 by Materials Project

description: La2Au3Sb is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to ten Au1- and two equivalent Sb3- atoms to form a mixture of edge and face-sharing LaSb2Au10 cuboctahedra. There are a spread of La–Au bond distances ranging from 3.33–3.40 Å. Both La–Sb bond lengths are 3.53 Å. In the second La3+ site, La3+ is bonded to eight Au1- and four equivalent Sb3- atoms to form a mixture of edge and face-sharing LaSb4Au8 cuboctahedra. There are a spread of La–Au bond distances ranging from 3.34–3.56 Å. All La–Sb bond lengths are 3.40 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 9-coordinate geometry to six La3+ and three Au1- atoms. There are two shorter (2.74 Å) and one longer (2.75 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 2-coordinate geometry to six La3+, one Au1-, and two equivalent Sb3- atoms. Both Au–Sb bond lengths are 2.76 Å. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to six La3+, two equivalent Au1-, and one Sb3- atom. The Au–Sb bond length is 2.80 Å. Sb3- is bonded in a 3-coordinate geometry to six La3+ and three Au1- atoms.
DOI: 10.17188/1749986
title: Materials Data on Sr2CdN2 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: 10.17188/1749987
title: Materials Data on Yb2H6Ru by Materials Project

description: Yb2RuH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent H1- atoms to form YbH12 cuboctahedra that share corners with twelve equivalent YbH12 cuboctahedra, faces with six equivalent YbH12 cuboctahedra, and faces with four equivalent RuH6 octahedra. All Yb–H bond lengths are 2.51 Å. Ru2+ is bonded to six equivalent H1- atoms to form RuH6 octahedra that share faces with eight equivalent YbH12 cuboctahedra. All Ru–H bond lengths are 1.72 Å. H1- is bonded to four equivalent Yb2+ and one Ru2+ atom to form a mixture of corner, edge, and face-sharing HYb4Ru square pyramids.
DOI: 10.17188/1749988
title: Materials Data on Zr5AgPb3 by Materials Project

description: Zr5AgPb3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Pb atoms. There are three shorter (3.16 Å) and three longer (3.17 Å) Zr–Pb bond lengths. In the second Zr site, Zr is bonded to two equivalent Ag and five Pb atoms to form a mixture of distorted face, edge, and corner-sharing ZrAg2Pb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.90 Å. There are a spread of Zr–Pb bond distances ranging from 3.01–3.12 Å. In the third Zr site, Zr is bonded to two equivalent Ag and five Pb atoms to form a mixture of distorted face, edge, and corner-sharing ZrAg2Pb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.90 Å. There are a spread of Zr–Pb bond distances ranging from 3.01–3.12 Å. Ag is bonded to six Zr atoms to form distorted face-sharing AgZr6 octahedra. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1749989
title: Materials Data on Nb5H50C12(NO7)3 by Materials Project

description: Nb5H2O15(N(CH3)4)3(H2O)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six tetramethylammonium molecules, twelve water molecules, and one Nb5H2O15 cluster. In the Nb5H2O15 cluster, there are five inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted edge-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.87–2.25 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.47 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.47 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.61 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a distorted linear geometry to one Nb and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the fourteenth O site, O is bonded to six Nb atoms to form distorted edge-sharing ONb6 octahedra. In the fifteenth O site, O is bonded in a water-like geometry to two H atoms.
DOI: 10.17188/1749990
title: Materials Data on K3VCO8 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: 10.17188/1749991
title: Materials Data on LiVPO4 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: 10.17188/1749992
title: Materials Data on ZrW2ClO10 by Materials Project

description: ZrW2O10Cl crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.27 Å. In the second Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.16 Å. In the second W site, W is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of W–O bond distances ranging from 1.78–2.12 Å. The W–Cl bond length is 2.91 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent W atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a single-bond geometry to one W and one Cl atom. The O–Cl bond length is 2.47 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the seventh O site, O is bonded in a linear geometry to one Zr and one W atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one W atom. In the ninth O site, O is bonded in a linear geometry to one Zr and one W atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Zr, one W, and one Cl atom. The O–Cl bond length is 2.36 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one W atom. Cl is bonded in a 3-coordinate geometry to one W and two O atoms.
DOI: 10.17188/1749993
title: Materials Data on Li5V5O12 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: 10.17188/1749994
title: Materials Data on GaNi4Ge3 by Materials Project

description: Ni4GaGe3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to four Ni, two equivalent Ga, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.64 Å. Both Ni–Ga bond lengths are 2.43 Å. There are a spread of Ni–Ge bond distances ranging from 2.41–2.47 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to four Ni, one Ga, and six Ge atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Ni–Ni bond lengths. The Ni–Ga bond length is 2.93 Å. There are a spread of Ni–Ge bond distances ranging from 2.45–2.50 Å. In the third Ni site, Ni is bonded in a 6-coordinate geometry to four Ni, two equivalent Ga, and four Ge atoms. The Ni–Ni bond length is 2.67 Å. Both Ni–Ga bond lengths are 2.45 Å. There are a spread of Ni–Ge bond distances ranging from 2.45–2.48 Å. In the fourth Ni site, Ni is bonded in a 6-coordinate geometry to four Ni, two equivalent Ga, and four Ge atoms. Both Ni–Ga bond lengths are 2.40 Å. There are a spread of Ni–Ge bond distances ranging from 2.37–2.43 Å. Ga is bonded in a 10-coordinate geometry to seven Ni and three Ge atoms. There are one shorter (2.86 Å) and two longer (2.97 Å) Ga–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Ni and two equivalent Ga atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Ni and one Ga atom. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six Ni atoms.
DOI: 10.17188/1749995
title: Materials Data on Tb2Al3Pt by Materials Project

description: Tb2PtAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three equivalent Pt and nine equivalent Al atoms. All Tb–Pt bond lengths are 3.25 Å. There are three shorter (3.18 Å) and six longer (3.23 Å) Tb–Al bond lengths. Pt is bonded to six equivalent Tb and six equivalent Al atoms to form PtTb6Al6 cuboctahedra that share corners with six equivalent PtTb6Al6 cuboctahedra, corners with twelve equivalent AlTb6Al4Pt2 cuboctahedra, edges with six equivalent PtTb6Al6 cuboctahedra, and faces with eighteen equivalent AlTb6Al4Pt2 cuboctahedra. All Pt–Al bond lengths are 2.72 Å. Al is bonded to six equivalent Tb, two equivalent Pt, and four equivalent Al atoms to form distorted AlTb6Al4Pt2 cuboctahedra that share corners with four equivalent PtTb6Al6 cuboctahedra, corners with fourteen equivalent AlTb6Al4Pt2 cuboctahedra, edges with six equivalent AlTb6Al4Pt2 cuboctahedra, faces with six equivalent PtTb6Al6 cuboctahedra, and faces with twelve equivalent AlTb6Al4Pt2 cuboctahedra. All Al–Al bond lengths are 2.78 Å.
DOI: 10.17188/1749996
title: Materials Data on Na2Nd2B2O7 by Materials Project

description: Na2Nd2O(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.41–2.97 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.70 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.69 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom.
DOI: 10.17188/1749997
title: Materials Data on TaNbCN by Materials Project

description: TaNbCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent NbC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Ta–C bond lengths are 2.17 Å. All Ta–N bond lengths are 2.26 Å. Nb2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Nb–C bond lengths are 2.19 Å. All Nb–N bond lengths are 2.35 Å. C4- is bonded to three equivalent Ta5+ and three equivalent Nb2+ atoms to form CTa3Nb3 octahedra that share corners with six equivalent NTa3Nb3 octahedra, edges with six equivalent CTa3Nb3 octahedra, and edges with six equivalent NTa3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. N3- is bonded to three equivalent Ta5+ and three equivalent Nb2+ atoms to form NTa3Nb3 octahedra that share corners with six equivalent CTa3Nb3 octahedra, edges with six equivalent CTa3Nb3 octahedra, and edges with six equivalent NTa3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°.
DOI: 10.17188/1749998
title: Materials Data on Dy3Mg2VS8 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: 10.17188/1749999
title: Materials Data on TmAg(WO4)2 by Materials Project

description: TmAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.54 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1750000
title: Materials Data on Mg16Al12Mo by Materials Project

description: Mg16MoAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Mo, and five Al atoms. There are two shorter (3.17 Å) and two longer (3.30 Å) Mg–Mg bond lengths. The Mg–Mo bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.17 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, one Mo, and twelve Al atoms. All Mg–Mg bond lengths are 3.14 Å. The Mg–Mo bond length is 2.79 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.20 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.17 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.13 Å. Mo is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Mo–Al bond lengths are 2.81 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to seven Mg, one Mo, and three Al atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Al–Al bond lengths.