cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191075
title: Materials Data on K3Nb3(BO6)2 by Materials Project

description: K3Nb3B2O12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.18 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Nb5+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1191076
title: Materials Data on CeTe by Materials Project

description: CeTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing CeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Te bond lengths are 3.17 Å. Te is bonded to six equivalent Ce atoms to form a mixture of edge and corner-sharing TeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191078
title: Materials Data on Cu2GeS3 by Materials Project

description: Cu2GeS3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent GeS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent GeS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the third S2- site, S2- is bonded to two Cu1+ and two equivalent Ge4+ atoms to form corner-sharing SCu2Ge2 tetrahedra.
DOI: 10.17188/1191084
title: Materials Data on Tb2Se3 by Materials Project

description: Tb2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing TbSe7 pentagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.89–2.98 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.97–3.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to five Tb3+ atoms. In the second Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 square pyramids.
DOI: 10.17188/1191085
title: Materials Data on TiHg by Materials Project

description: TiHg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Hg atoms to form distorted TiTi4Hg8 cuboctahedra that share corners with twelve equivalent TiTi4Hg8 cuboctahedra, edges with eight equivalent TiTi4Hg8 cuboctahedra, edges with sixteen equivalent HgTi8Hg4 cuboctahedra, faces with eight equivalent HgTi8Hg4 cuboctahedra, and faces with ten equivalent TiTi4Hg8 cuboctahedra. All Ti–Ti bond lengths are 3.05 Å. All Ti–Hg bond lengths are 2.97 Å. Hg is bonded to eight equivalent Ti and four equivalent Hg atoms to form distorted HgTi8Hg4 cuboctahedra that share corners with twelve equivalent HgTi8Hg4 cuboctahedra, edges with eight equivalent HgTi8Hg4 cuboctahedra, edges with sixteen equivalent TiTi4Hg8 cuboctahedra, faces with eight equivalent TiTi4Hg8 cuboctahedra, and faces with ten equivalent HgTi8Hg4 cuboctahedra. All Hg–Hg bond lengths are 3.05 Å.
DOI: 10.17188/1191086
title: Materials Data on Sr3CdIrO6 by Materials Project

description: Sr3IrCdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.76 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.05 Å. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cd–O bond lengths are 2.38 Å. O2- is bonded to four equivalent Sr2+, one Ir4+, and one Cd2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4CdIr octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1191087
title: Materials Data on TbCu2 by Materials Project

description: TbCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Tb–Cu bond distances ranging from 2.96–3.14 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.76 Å.
DOI: 10.17188/1191088
title: Materials Data on NaGdTiO4 by Materials Project

description: NaGdTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are one shorter (2.32 Å) and four longer (2.65 Å) Na–O bond lengths. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.69 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1191089
title: Materials Data on La5Cu19P12 by Materials Project

description: La5Cu19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four equivalent LaP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two equivalent LaP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are two shorter (3.00 Å) and four longer (3.08 Å) La–P bond lengths. In the second La3+ site, La3+ is bonded to six equivalent P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. All La–P bond lengths are 2.99 Å. There are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.36–2.58 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.48 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a distorted single-bond geometry to five P3- atoms. There are one shorter (2.30 Å) and four longer (2.85 Å) Cu–P bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight LaP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two equivalent LaP6 pentagonal pyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.45 Å) Cu–P bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.25 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Cu+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Cu+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Cu+1.11+ atoms.
DOI: 10.17188/1191090
title: Materials Data on Sm3ReO7 by Materials Project

description: Sm3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sm–O bond distances ranging from 2.28–2.59 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.72 Å) Sm–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.98 Å) and two longer (1.99 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Re5+ atoms.
DOI: 10.17188/1191091
title: Materials Data on LuIr by Materials Project

description: LuIr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Lu–Ir bond lengths are 2.91 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1191092
title: Materials Data on TmTiGe by Materials Project

description: TmTiGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (2.93 Å) and one longer (3.10 Å) Tm–Ge bond lengths. Ti is bonded to four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing TiGe4 cuboctahedra. All Ti–Ge bond lengths are 2.76 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Ti atoms.
DOI: 10.17188/1191093
title: Materials Data on Hf6NiSb2 by Materials Project

description: Hf6NiSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Sb atoms. Both Hf–Ni bond lengths are 2.59 Å. Both Hf–Sb bond lengths are 3.00 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Ni and four equivalent Sb atoms. The Hf–Ni bond length is 3.07 Å. All Hf–Sb bond lengths are 2.98 Å. Ni is bonded in a 9-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1191095
title: Materials Data on ErSi3Rh5 by Materials Project

description: ErRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are a spread of Er–Rh bond distances ranging from 3.06–3.13 Å. There are a spread of Er–Si bond distances ranging from 3.05–3.09 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.51 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four Si atoms. There are two shorter (2.39 Å) and two longer (2.48 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.52 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Er and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms.
DOI: 10.17188/1191096
title: Materials Data on TmSi3Rh5 by Materials Project

description: TmRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are a spread of Tm–Rh bond distances ranging from 3.05–3.12 Å. There are a spread of Tm–Si bond distances ranging from 3.05–3.09 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.48 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.49 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.52 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Tm and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms.
DOI: 10.17188/1191097
title: Materials Data on Ca4Al6TeO12 by Materials Project

description: Ca4Al6TeO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three equivalent O2- atoms. The Ca–Te bond length is 3.12 Å. All Ca–O bond lengths are 2.30 Å. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Te2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1191098
title: Materials Data on Ca4Ti3O10 by Materials Project

description: Ca4Ti3O10 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1191099
title: Materials Data on SrMgF4 by Materials Project

description: SrMgF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.98 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–F bond distances ranging from 1.93–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded to three equivalent Sr2+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing FSr3Mg tetrahedra. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1191100
title: Materials Data on Rb2NaHoF6 by Materials Project

description: Rb2NaHoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent HoF6 octahedra. All Rb–F bond lengths are 3.18 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent HoF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Ho3+ is bonded to six equivalent F1- atoms to form HoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–F bond lengths are 2.17 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Ho3+ atom.
DOI: 10.17188/1191101
title: Materials Data on Rb2NaHoF6 by Materials Project

description: Rb2NaHoF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent HoF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.38 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent HoF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Na–F bond lengths are 2.34 Å. Ho3+ is bonded to six F1- atoms to form HoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Ho–F bond lengths are 2.17 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Ho3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Na1+, and one Ho3+ atom.
DOI: 10.17188/1191102
title: Materials Data on Lu2C3 by Materials Project

description: Lu2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Lu–C bond distances ranging from 2.44–2.75 Å. C2- is bonded to six equivalent Lu3+ and one C2- atom to form a mixture of distorted edge, corner, and face-sharing CLu6C trigonal bipyramids. The C–C bond length is 1.35 Å.
DOI: 10.17188/1191103
title: Materials Data on NpNi2 by Materials Project

description: NpNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Np is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Np–Ni bond lengths are 2.87 Å. Ni is bonded to six equivalent Np and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiNp6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å.
DOI: 10.17188/1191104
title: Materials Data on ScCuSi by Materials Project

description: ScCuSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc3+ is bonded to five Si4- atoms to form ScSi5 square pyramids that share corners with ten equivalent ScSi5 square pyramids, corners with six equivalent CuSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent CuSi4 tetrahedra. There are four shorter (2.74 Å) and one longer (2.76 Å) Sc–Si bond lengths. Cu1+ is bonded to four Si4- atoms to form CuSi4 tetrahedra that share corners with six equivalent ScSi5 square pyramids, corners with ten equivalent CuSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent CuSi4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Cu–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Sc3+ and six equivalent Cu1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Sc3+ and three equivalent Cu1+ atoms.