cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1188446
title: Materials Data on BaNiSn3 by Materials Project

description: BaNiSn3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to five equivalent Ni and twelve Sn atoms. There are one shorter (3.77 Å) and four longer (3.87 Å) Ba–Ni bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.54–3.70 Å. Ni is bonded in a 5-coordinate geometry to five equivalent Ba and five Sn atoms. There are one shorter (2.57 Å) and four longer (2.63 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ba, two equivalent Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, one Ni, and four equivalent Sn atoms.
DOI: 10.17188/1188447
title: Materials Data on TiCuHg2 by Materials Project

description: CuHg2Ti crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Hg atoms. All Ti–Cu bond lengths are 2.86 Å. There are four shorter (2.86 Å) and six longer (3.30 Å) Ti–Hg bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Hg atoms. All Cu–Hg bond lengths are 2.86 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Ti and four equivalent Hg atoms to form distorted edge-sharing HgTi4Hg4 tetrahedra. All Hg–Hg bond lengths are 2.86 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to six equivalent Ti, four equivalent Cu, and four equivalent Hg atoms.
DOI: 10.17188/1188448
title: Materials Data on MgIr2 by Materials Project

description: MgIr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ir atoms. There are six shorter (3.02 Å) and six longer (3.07 Å) Mg–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Mg and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrMg6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.62 Å. In the second Ir site, Ir is bonded to six equivalent Mg and six Ir atoms to form a mixture of corner, edge, and face-sharing IrMg6Ir6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ir–Ir bond lengths.
DOI: 10.17188/1188451
title: Materials Data on K2U3(TeO7)2 by Materials Project

description: K2U3(TeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of K–O bond distances ranging from 2.77–2.91 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with four equivalent KO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of U–O bond distances ranging from 1.86–2.33 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Te4+ atom.
DOI: 10.5281/zenodo.3754505
title: IODP Expedition 362 Hole summary

description: Report lists hole data: location, water depth, drilling, coring system, and core recovery.
DOI: 10.17188/1188452
title: Materials Data on PrAl2 by Materials Project

description: PrAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Pr–Pr bond lengths are 3.50 Å. All Pr–Al bond lengths are 3.35 Å. Al is bonded to six equivalent Pr and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlPr6Al6 cuboctahedra. All Al–Al bond lengths are 2.86 Å.
DOI: 10.17188/1188453
title: Materials Data on NaNd2RuO6 by Materials Project

description: NaNd2RuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are four shorter (2.30 Å) and two longer (2.34 Å) Na–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.96 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Nd3+, and one Ru5+ atom to form distorted corner-sharing ONaNd2Ru trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ru5+ atom.
DOI: 10.5281/zenodo.3754504
title: IODP Expedition 362 Hole summary

description: Report lists hole data: location, water depth, drilling, coring system, and core recovery.
DOI: 10.17188/1188454
title: Materials Data on K2Pd(CN)4 by Materials Project

description: K2Pd(CN)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.34 Å. Pd2+ is bonded in a square co-planar geometry to four C2+ atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Pd–C bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C2+ atom.
DOI: 10.17188/1188455
title: Materials Data on Se by Materials Project

description: Se is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Se is bonded in a body-centered cubic geometry to eight equivalent Se atoms. All Se–Se bond lengths are 2.99 Å.
DOI: 10.17188/1188456
title: Materials Data on ZnSe by Materials Project

description: ZnSe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. Se2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SeZn4 tetrahedra.
DOI: 10.17188/1188457
title: Materials Data on Ba2GeSe4 by Materials Project

description: Ba2GeSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.75 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom.
DOI: 10.17188/1188458
title: Materials Data on LiEu2IrO6 by Materials Project

description: LiEu2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.71 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Eu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Eu3+, and one Ir5+ atom to form distorted corner-sharing OLiEu2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Eu3+, and one Ir5+ atom.
DOI: 10.17188/1188459
title: Materials Data on LiSm2IrO6 by Materials Project

description: LiSm2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.73 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Sm3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Sm3+, and one Ir5+ atom to form distorted corner-sharing OLiSm2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Sm3+, and one Ir5+ atom.
DOI: 10.17188/1188460
title: Materials Data on LiNd2IrO6 by Materials Project

description: LiNd2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Ir–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nd3+, and one Ir5+ atom to form distorted corner-sharing OLiNd2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ir5+ atom.
DOI: 10.17188/1188461
title: Materials Data on LiPr2IrO6 by Materials Project

description: LiPr2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing OLiPr2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom.
DOI: 10.17188/1188462
title: Materials Data on Lu5Si3 by Materials Project

description: Lu5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Lu–Si bond lengths are 2.96 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Lu–Si bond distances ranging from 2.84–3.33 Å. Si is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1188463
title: Materials Data on NaNd2IrO6 by Materials Project

description: NaNd2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Na–O bond distances ranging from 2.28–2.34 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.93 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Nd3+, and one Ir5+ atom to form distorted corner-sharing ONaNd2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ir5+ atom.
DOI: 10.5281/zenodo.3752066
title: IODP Expedition 362 Core summary

description: Report includes detailed core data: drilling and coring depths, advancement, recovered core length measured on the catwalk and final curated length, core recovery, and sections cut.
DOI: 10.17188/1188464
title: Materials Data on NaPr2IrO6 by Materials Project

description: NaPr2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Na–O bond distances ranging from 2.28–2.35 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.92 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. All Ir–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing ONaPr2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ir5+ atom.
DOI: 10.5281/zenodo.3752065
title: IODP Expedition 362 Core summary

description: Report includes detailed core data: drilling and coring depths, advancement, recovered core length measured on the catwalk and final curated length, core recovery, and sections cut.
DOI: 10.17188/1188465
title: Materials Data on NaLa2IrO6 by Materials Project

description: NaLa2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent La3+, and one Ir5+ atom to form distorted corner-sharing ONaLa2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ir5+ atom.
DOI: 10.17188/1188466
title: Materials Data on Mg(BeN)2 by Materials Project

description: Mg(BeN)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share corners with twelve equivalent BeN4 tetrahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent BeN4 tetrahedra. All Mg–N bond lengths are 2.22 Å. Be2+ is bonded to four equivalent N3- atoms to form BeN4 tetrahedra that share corners with six equivalent MgN6 octahedra, corners with six equivalent BeN4 tetrahedra, edges with three equivalent MgN6 octahedra, and edges with three equivalent BeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There is three shorter (1.77 Å) and one longer (1.78 Å) Be–N bond length. N3- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four equivalent Be2+ atoms.
DOI: 10.17188/1188467
title: Materials Data on Ca(BeN)2 by Materials Project

description: Ca(BeN)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. All Ca–N bond lengths are 2.69 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There is one shorter (1.61 Å) and two longer (1.66 Å) Be–N bond length. N3- is bonded in a 7-coordinate geometry to four equivalent Ca2+ and three equivalent Be2+ atoms.
DOI: 10.17188/1188468
title: Materials Data on Sr(BeN)2 by Materials Project

description: Sr(BeN)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. All Sr–N bond lengths are 2.83 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There is one shorter (1.63 Å) and two longer (1.67 Å) Be–N bond length. N3- is bonded in a 7-coordinate geometry to four equivalent Sr2+ and three equivalent Be2+ atoms.
DOI: 10.17188/1188469
title: Materials Data on Rb2TaCuS4 by Materials Project

description: Rb2TaCuS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids, corners with two equivalent TaS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with six equivalent RbS8 hexagonal bipyramids, edges with two equivalent CuS4 tetrahedra, edges with three equivalent TaS4 tetrahedra, and faces with two equivalent RbS8 hexagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.52–3.74 Å. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share corners with four equivalent RbS8 hexagonal bipyramids, edges with six equivalent RbS8 hexagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. All Ta–S bond lengths are 2.30 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent RbS8 hexagonal bipyramids, edges with four equivalent RbS8 hexagonal bipyramids, and edges with two equivalent TaS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.
DOI: 10.17188/1188470
title: Materials Data on Rb2TaCuSe4 by Materials Project

description: Rb2TaCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent RbSe8 hexagonal bipyramids, corners with two equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent RbSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent TaSe4 tetrahedra, and faces with two equivalent RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.62–3.85 Å. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share corners with four equivalent RbSe8 hexagonal bipyramids, edges with six equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Ta–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent RbSe8 hexagonal bipyramids, edges with four equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent TaSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.