cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192153
title: Materials Data on LaAl2Ag3 by Materials Project

description: LaAg3Al2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve equivalent Ag and six equivalent Al atoms. All La–Ag bond lengths are 3.60 Å. All La–Al bond lengths are 3.35 Å. Ag is bonded to four equivalent La and four equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing AgLa4Al4 cuboctahedra. All Ag–Al bond lengths are 2.71 Å. Al is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ag atoms.
DOI: 10.17188/1192154
title: Materials Data on Be2Mo by Materials Project

description: Be2Mo is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.24 Å. All Be–Mo bond lengths are 2.61 Å. In the second Be site, Be is bonded to six Be and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing BeBe6Mo6 cuboctahedra. There are two shorter (2.19 Å) and two longer (2.26 Å) Be–Be bond lengths. All Be–Mo bond lengths are 2.61 Å. Mo is bonded in a 12-coordinate geometry to twelve Be atoms.
DOI: 10.17188/1192155
title: Materials Data on Ca2Ag7 by Materials Project

description: Ag7Ca2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Ca–Ag bond distances ranging from 3.22–3.42 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ca and eight Ag atoms to form a mixture of face, edge, and corner-sharing AgCa4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.78–2.94 Å. In the second Ag site, Ag is bonded to four equivalent Ca and eight Ag atoms to form a mixture of face, edge, and corner-sharing AgCa4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.79–2.96 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to four equivalent Ca and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.23 Å.
DOI: 10.17188/1192156
title: Materials Data on MgSe2O5 by Materials Project

description: MgSe2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are two shorter (2.12 Å) and four longer (2.13 Å) Mg–O bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Se4+ atom.
DOI: 10.17188/1192157
title: Materials Data on KTb(PO3)4 by Materials Project

description: KTb(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.21 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Tb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tb3+, and one P5+ atom.
DOI: 10.17188/1192158
title: Materials Data on CdCu2 by Materials Project

description: Cu2Cd is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Cu and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Cd bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to six Cu and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.57 Å) Cu–Cu bond lengths. There are two shorter (2.88 Å) and four longer (2.95 Å) Cu–Cd bond lengths. Cd is bonded in a 12-coordinate geometry to twelve Cu and four equivalent Cd atoms. There are one shorter (3.02 Å) and three longer (3.09 Å) Cd–Cd bond lengths.
DOI: 10.17188/1192159
title: Materials Data on NaAlP2O7 by Materials Project

description: NaAlP2O7 crystallizes in the monoclinic P2_1/c 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 2.37–2.94 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 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 AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–51°. 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 2-coordinate geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1192160
title: Materials Data on PuRh3 by Materials Project

description: PuRh3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Rh atoms to form a mixture of face and corner-sharing PuRh12 cuboctahedra. All Pu–Rh bond lengths are 2.83 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Pu atoms.
DOI: 10.17188/1192161
title: Materials Data on KBaNbS4 by Materials Project

description: KBaNbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.76 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.75 Å. Nb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Ba2+, and one Nb5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one Nb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Nb5+ atom.
DOI: 10.17188/1192162
title: Materials Data on Cd2Re2O7 by Materials Project

description: Cd2Re2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. All Re–O bond lengths are 1.95 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are two shorter (2.25 Å) and six longer (2.66 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re5+ and two equivalent Cd2+ atoms.
DOI: 10.6084/m9.figshare.9777929
title: Cycloaddition of CO2 to epoxides catalysed by lignocellulosic residues: experimental and DFT calculations approach

description: The attached data generates the reaction profiles.
DOI: 10.6084/m9.figshare.9777929.v1
title: Cycloaddition of CO2 to epoxides catalysed by lignocellulosic residues: experimental and DFT calculations approach

description: The attached data generates the reaction profiles.
DOI: 10.17188/1192163
title: Materials Data on Pu(TeO3)2 by Materials Project

description: PuTe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.18–2.64 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.53 Å. In the second 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 1.90–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pu4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pu4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pu4+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pu4+ and one Te4+ atom.
DOI: 10.17188/1192164
title: Materials Data on Sr2EuNb(CuO4)2 by Materials Project

description: Sr2EuNb(CuO4)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.49 Å) and four longer (2.51 Å) Eu–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (1.98 Å) and four longer (2.02 Å) Nb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.25 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1192165
title: Materials Data on Gd2SiTeO4 by Materials Project

description: Gd2SiTeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to four equivalent Te2- and six O2- atoms. There are two shorter (3.27 Å) and two longer (3.71 Å) Gd–Te bond lengths. There are a spread of Gd–O bond distances ranging from 2.43–2.49 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to three equivalent Te2- and six O2- atoms. There are a spread of Gd–Te bond distances ranging from 3.13–3.36 Å. There are a spread of Gd–O bond distances ranging from 2.44–2.64 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. Te2- is bonded in a 1-coordinate geometry to seven Gd3+, two equivalent Te2-, and twelve O2- atoms. Both Te–Te bond lengths are 3.74 Å. There are a spread of Te–O bond distances ranging from 3.29–3.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+, one Si4+, and three equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+, one Si4+, and three equivalent Te2- atoms.
DOI: 10.17188/1192166
title: Materials Data on Yb2S3 by Materials Project

description: Yb2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.08 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Yb–S bond distances ranging from 2.88–3.07 Å. In the third Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.20 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Yb–S bond distances ranging from 2.74–3.40 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.73–3.13 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.68–3.14 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Yb3+ and two equivalent S2- atoms. Both S–S bond lengths are 2.26 Å. In the second S2- site, S2- is bonded to five Yb3+ atoms to form a mixture of distorted corner and edge-sharing SYb5 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Yb3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Yb3+ and two equivalent S2- atoms. Both S–S bond lengths are 2.44 Å. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Yb3+ and two equivalent S2- atoms. In the sixth S2- site, S2- is bonded in a 8-coordinate geometry to six Yb3+ and two equivalent S2- atoms. Both S–S bond lengths are 2.23 Å. In the seventh S2- site, S2- is bonded to five Yb3+ atoms to form SYb5 square pyramids that share corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb6 octahedra, edges with two equivalent SYb5 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. In the eighth S2- site, S2- is bonded to six Yb3+ atoms to form SYb6 octahedra that share a cornercorner with one SYb5 trigonal bipyramid, edges with four equivalent SYb6 octahedra, edges with two equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. In the ninth S2- site, S2- is bonded to five Yb3+ atoms to form SYb5 trigonal bipyramids that share a cornercorner with one SYb6 octahedra, corners with three SYb5 square pyramids, corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb6 octahedra, and edges with three SYb5 square pyramids. The corner-sharing octahedral tilt angles are 12°.
DOI: 10.17188/1192167
title: Materials Data on La2Ni7 by Materials Project

description: La2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.90–3.30 Å. In the second La site, La is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.24 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to five La and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiLa5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.59 Å. In the second Ni site, Ni is bonded to six equivalent La and six equivalent Ni atoms to form NiLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Ni7 cuboctahedra, edges with six equivalent NiLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.48 Å. In the fifth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.
DOI: 10.17188/1192168
title: Materials Data on KC10 by Materials Project

description: KC10 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eighteen C+0.10- atoms. There are a spread of K–C bond distances ranging from 3.26–3.48 Å. There are three inequivalent C+0.10- sites. In the first C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and three C+0.10- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to one K1+ and three C+0.10- atoms. The C–C bond length is 1.45 Å. In the third C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to three equivalent K1+ and three C+0.10- atoms. The C–C bond length is 1.43 Å.
DOI: 10.17188/1192170
title: Materials Data on Be3Cd4Si3SeO12 by Materials Project

description: Be3Cd4Si3SeO12 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent CdSeO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. Cd2+ is bonded to one Se2- and three equivalent O2- atoms to form distorted CdSeO3 tetrahedra that share corners with three equivalent BeO4 tetrahedra, corners with three equivalent CdSeO3 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The Cd–Se bond length is 2.63 Å. All Cd–O bond lengths are 2.24 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with four equivalent CdSeO3 tetrahedra. All Si–O bond lengths are 1.65 Å. Se2- is bonded in a tetrahedral geometry to four equivalent Cd2+ atoms. O2- is bonded in a 3-coordinate geometry to one Be2+, one Cd2+, and one Si4+ atom.