cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275109
title: Materials Data on Pr15Si10Ni7 by Materials Project

description: Pr15Ni7Si10 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.36 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three equivalent Si atoms. Both Pr–Ni bond lengths are 2.99 Å. There are two shorter (3.09 Å) and one longer (3.12 Å) Pr–Si bond lengths. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.02 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.32 Å. In the fourth Pr site, Pr is bonded to six Ni and six Si atoms to form a mixture of face and edge-sharing PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.18–3.29 Å. There are four shorter (3.20 Å) and two longer (3.21 Å) Pr–Si bond lengths. In the fifth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.98 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.37 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.40 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to six equivalent Pr and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.19 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms.
DOI: 10.17188/1275110
title: Materials Data on Cs2Nb6PbCl18 by Materials Project

description: Cs2Nb6PbCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with three equivalent PbCl6 octahedra, corners with six equivalent NbCl5 square pyramids, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cs–Cl bond distances ranging from 3.58–3.78 Å. Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with two equivalent CsCl12 cuboctahedra, a cornercorner with one PbCl6 octahedra, corners with four equivalent NbCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.66 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent NbCl5 square pyramids. All Pb–Cl bond lengths are 2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+, one Nb+2.33+, and one Pb2+ atom.
DOI: 10.17188/1275112
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of sixteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275113
title: Materials Data on UB2C by Materials Project

description: UB2C crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one UB2C sheet oriented in the (0, 1, 0) direction. U4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All U–C bond lengths are 2.45 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.52 Å. C4- is bonded to four equivalent U4+ and two equivalent B atoms to form a mixture of distorted edge and corner-sharing CU4B2 octahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1275114
title: Materials Data on Gd2(Al3Ir)3 by Materials Project

description: Gd2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Gd–Ir bond distances ranging from 3.43–3.48 Å. There are a spread of Gd–Al bond distances ranging from 3.05–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Gd and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Gd and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Gd and three Ir atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Gd and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ir atoms.
DOI: 10.17188/1275115
title: Materials Data on La10Al5Br4 by Materials Project

description: La10Al5Br4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to five Al and one Br atom. There are one shorter (3.26 Å) and four longer (3.35 Å) La–Al bond lengths. The La–Br bond length is 3.22 Å. In the second La site, La is bonded in a 8-coordinate geometry to three equivalent Al and five Br atoms. There are one shorter (3.23 Å) and two longer (3.24 Å) La–Al bond lengths. There are a spread of La–Br bond distances ranging from 3.11–3.54 Å. In the third La site, La is bonded to five Al atoms to form a mixture of distorted corner and edge-sharing LaAl5 trigonal bipyramids. There are a spread of La–Al bond distances ranging from 3.33–3.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to eight La and one Al atom. The Al–Al bond length is 2.79 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 6-coordinate geometry to six equivalent La atoms. In the second Br site, Br is bonded to five La atoms to form corner-sharing BrLa5 square pyramids.
DOI: 10.17188/1275116
title: Materials Data on Ho4CdRh by Materials Project

description: Ho4RhCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Cd atoms. Both Ho–Rh bond lengths are 3.47 Å. Both Ho–Cd bond lengths are 3.25 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent Cd atoms. Both Ho–Rh bond lengths are 2.80 Å. Both Ho–Cd bond lengths are 3.48 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Ho–Rh bond lengths are 2.81 Å. All Ho–Cd bond lengths are 3.40 Å. Rh is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å.
DOI: 10.17188/1275117
title: Materials Data on URe2 by Materials Project

description: URe2 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent U and twelve Re atoms. There are one shorter (2.77 Å) and one longer (3.19 Å) U–U bond lengths. There are a spread of U–Re bond distances ranging from 2.99–3.35 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, corner, and face-sharing ReU6Re6 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.67 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, corner, and face-sharing ReU6Re6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.78 Å) Re–Re bond lengths. In the third Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of distorted edge, corner, and face-sharing ReU6Re6 cuboctahedra. There are one shorter (2.90 Å) and one longer (2.98 Å) Re–Re bond lengths.
DOI: 10.17188/1275118
title: Materials Data on LaSi2Ru3 by Materials Project

description: LaRu3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La2+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. All La–Si bond lengths are 3.30 Å. Ru2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ru–Si bond lengths are 2.44 Å. Si4- is bonded in a 6-coordinate geometry to three equivalent La2+ and six equivalent Ru2+ atoms.
DOI: 10.17188/1275119
title: Materials Data on Cs3Ti2Cl9 by Materials Project

description: Cs3Ti2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent TiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent TiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–Cl bond distances ranging from 3.68–3.93 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent TiCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.77 Å) Cs–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one TiCl6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti3+ atom.
DOI: 10.17188/1275120
title: Materials Data on Yb2Ag7 by Materials Project

description: Yb2Ag7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Yb–Ag bond distances ranging from 3.20–3.40 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to four equivalent Yb and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.23 Å. In the second Ag site, Ag is bonded to four equivalent Yb and eight Ag atoms to form a mixture of edge, face, and corner-sharing AgYb4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.75–2.77 Å. In the third Ag site, Ag is bonded to four equivalent Yb and eight Ag atoms to form a mixture of edge, face, and corner-sharing AgYb4Ag8 cuboctahedra.
DOI: 10.17188/1275121
title: Materials Data on Sm2(MnBi2)3 by Materials Project

description: Sm2(MnBi2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to nine Bi atoms. There are a spread of Sm–Bi bond distances ranging from 3.28–3.67 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Sm–Bi bond distances ranging from 3.30–3.59 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to four Mn and five Bi atoms. There are two shorter (2.77 Å) and two longer (2.83 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.79–3.11 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three Mn and four Bi atoms. The Mn–Mn bond length is 2.77 Å. There are a spread of Mn–Bi bond distances ranging from 2.81–2.89 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to three Mn and six Bi atoms. There are a spread of Mn–Bi bond distances ranging from 2.97–3.14 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to three equivalent Sm and four Mn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four Sm and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.42 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to one Sm and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to three Sm, three Mn, and two equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Sm and one Mn atom. In the sixth Bi site, Bi is bonded in a 7-coordinate geometry to four Sm and three Mn atoms.
DOI: 10.17188/1275122
title: Materials Data on NaLa(GaSe2)4 by Materials Project

description: NaLa(GaSe2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.18–3.32 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.18 Å) and four longer (3.20 Å) La–Se bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.17 Å) and four longer (3.19 Å) La–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded to one Na1+, one La3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeNaLaGa2 trigonal pyramids.
DOI: 10.17188/1275123
title: Materials Data on SmMg2Ni9 by Materials Project

description: Mg2SmNi9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.81–2.86 Å. Sm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.81 Å) and twelve longer (3.15 Å) Sm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.81 Å. In the second Ni site, Ni is bonded to three equivalent Mg, two equivalent Sm, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiSm2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.46 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiSm2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm2Mg3Ni7 cuboctahedra.
DOI: 10.17188/1275124
title: Materials Data on Ce(SiAu2)2 by Materials Project

description: CeAu4Si2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CeAu4Si2 sheets oriented in the (0, 1, 0) direction. Ce4+ is bonded to eight Au1- atoms to form distorted edge-sharing CeAu8 hexagonal bipyramids. There are four shorter (3.26 Å) and four longer (3.27 Å) Ce–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.52 Å. In the second Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.52 Å. Si is bonded in a 5-coordinate geometry to four Au1- and one Si atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1275125
title: Materials Data on LiCaBi by Materials Project

description: LiCaBi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded to four equivalent Bi atoms to form a mixture of distorted edge and corner-sharing LiBi4 tetrahedra. There are a spread of Li–Bi bond distances ranging from 2.87–3.00 Å. Ca is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.27–3.38 Å. Bi is bonded in a 9-coordinate geometry to four equivalent Li and five equivalent Ca atoms.
DOI: 10.17188/1275126
title: Materials Data on TbRe2SiC by Materials Project

description: TbRe2SiC crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to three equivalent Si and four C atoms. There are one shorter (3.03 Å) and two longer (3.14 Å) Tb–Si bond lengths. All Tb–C bond lengths are 2.74 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.49 Å) and two longer (2.51 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. In the second Re site, Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.48 Å) and two longer (2.50 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six Re atoms. There are two inequivalent C sites. In the first C site, C is bonded to four equivalent Tb and two equivalent Re atoms to form a mixture of edge and corner-sharing CTb4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°. In the second C site, C is bonded to four equivalent Tb and two equivalent Re atoms to form a mixture of edge and corner-sharing CTb4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1275127
title: Materials Data on TbTlSe2 by Materials Project

description: TbTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent Se2- atoms to form TbSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent TbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tb–Se bond lengths are 2.90 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent TbSe6 octahedra, edges with six equivalent TbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–Se bond lengths are 3.34 Å. Se2- is bonded to three equivalent Tb3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SeTb3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275128
title: Materials Data on Pr6Cd4Pd13 by Materials Project

description: Pr6Pd13Cd4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to five Pd atoms. There are four shorter (2.97 Å) and one longer (3.00 Å) Pr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Cd atoms. Both Pd–Cd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent Pr atoms. Cd is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms.