cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202461
title: Materials Data on CaAsPt by Materials Project

description: CaPtAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. All Ca–Pt bond lengths are 3.23 Å. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the second Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are four shorter (3.23 Å) and two longer (3.27 Å) Ca–Pt bond lengths. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the third Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are two shorter (3.23 Å) and four longer (3.25 Å) Ca–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.26 Å) Ca–As bond lengths. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. All Pt–Ca bond lengths are 3.25 Å. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. All Pt–As bond lengths are 2.46 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are one shorter (2.44 Å) and two longer (2.46 Å) Pt–As bond lengths. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are two shorter (3.23 Å) and four longer (3.25 Å) Pt–Ca bond lengths. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. Both Pt–Ca bond lengths are 3.23 Å. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms. In the third As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms.
DOI: 10.17188/1202462
title: Materials Data on LiGaCl4 by Materials Project

description: LiGaCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with two equivalent GaCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with two equivalent GaCl4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–Cl bond distances ranging from 2.49–2.87 Å. Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with two equivalent LiCl6 octahedra and edges with two equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ga3+ atom.
DOI: 10.17188/1202463
title: Materials Data on Zr6CI14 by Materials Project

description: Zr6I14C crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6I14C sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and four I1- atoms to form distorted ZrCI4 square pyramids that share a cornercorner with one ZrCI4 square pyramid and edges with four equivalent ZrCI5 octahedra. The Zr–C bond length is 2.27 Å. All Zr–I bond lengths are 2.87 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five I1- atoms to form distorted ZrCI5 octahedra that share corners with two equivalent ZrCI5 octahedra, edges with two equivalent ZrCI5 octahedra, and edges with two equivalent ZrCI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.39 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.22 Å. C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Zr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr3+ atoms. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr3+ atoms.
DOI: 10.17188/1202464
title: Materials Data on Zr6CI12 by Materials Project

description: Zr6I12C is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Zr6I12C clusters. Zr+2.67+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.27 Å. There are a spread of Zr–I bond distances ranging from 2.90–2.96 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.67+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms.
DOI: 10.17188/1202466
title: Materials Data on SrSe2O5 by Materials Project

description: SrSe2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.74 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.86 Å. In the fourth Se4+ site, 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 1.69–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Se4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Se4+ atom.
DOI: 10.17188/1202467
title: Materials Data on K3Al2As3 by Materials Project

description: K3Al2As3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.33–3.52 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.41–3.52 Å. In the third K1+ site, K1+ is bonded to five As3- atoms to form KAs5 trigonal bipyramids that share corners with eight equivalent AlAs4 tetrahedra, corners with two equivalent KAs5 trigonal bipyramids, edges with two equivalent AlAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.35–3.45 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent AlAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with three equivalent AlAs4 tetrahedra, and an edgeedge with one KAs5 trigonal bipyramid. There are a spread of Al–As bond distances ranging from 2.47–2.60 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four K1+ and four equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Al3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1202468
title: Materials Data on Ba2As2Se5 by Materials Project

description: Ba2As2Se5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.81 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 3.33–3.57 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.61 Å. In the fourth 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 3.32–3.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.55 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.44 Å. In the third As3+ site, As3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.55 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one As3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two As3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and edge-sharing SeBa4As square pyramids. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa4As square pyramids. In the seventh Se2- site, Se2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and face-sharing SeBa4As square pyramids. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom.
DOI: 10.17188/1202469
title: Materials Data on H2NO2 by Materials Project

description: NH2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NH2O2 clusters. there are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a tetrahedral geometry to three H and one O atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one N and one H atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one N and one H atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1202470
title: Materials Data on Dy2GeO5 by Materials Project

description: Dy2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.70 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent DyO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.34 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to four Dy3+ atoms to form distorted edge-sharing ODy4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Dy3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ge4+ atom.
DOI: 10.17188/1202471
title: Materials Data on YSiRh2 by Materials Project

description: YRh2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Rh atoms. The Y–Y bond length is 3.23 Å. There are three shorter (3.01 Å) and six longer (3.12 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to two equivalent Y, twelve equivalent Rh, and six Si atoms. All Y–Rh bond lengths are 3.32 Å. All Y–Si bond lengths are 3.21 Å. Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Si atoms. All Rh–Rh bond lengths are 2.78 Å. There are two shorter (2.42 Å) and one longer (2.55 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. In the second Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms.
DOI: 10.17188/1202472
title: Materials Data on NaTe by Materials Project

description: NaTe crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are a spread of Na–Te bond distances ranging from 3.08–3.59 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Na–Te bond distances ranging from 3.16–3.74 Å. In the third Na1+ site, Na1+ is bonded to six Te1- atoms to form a mixture of distorted face and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. There are a spread of Na–Te bond distances ranging from 3.16–3.44 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Te1- atoms. There are one shorter (2.89 Å) and one longer (3.49 Å) Te–Te bond lengths. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to six Na1+ atoms. In the third Te1- site, Te1- is bonded in a 4-coordinate geometry to five Na1+ and two equivalent Te1- atoms. In the fourth Te1- site, Te1- is bonded in a 8-coordinate geometry to eight Na1+ atoms.
DOI: 10.17188/1202473
title: Materials Data on Na4Ge2Se5 by Materials Project

description: Na4Ge2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–Se bond distances ranging from 3.06–3.21 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Na–Se bond distances ranging from 3.00–3.27 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Na–Se bond distances ranging from 3.04–3.21 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (3.12 Å) and two longer (3.16 Å) Na–Se bond lengths. In the fifth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Na–Se bond distances ranging from 2.96–3.26 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (2.49 Å) Ge–Se bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (2.48 Å) Ge–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the second Se2- site, Se2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted edge and corner-sharing SeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–86°. In the third Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–87°. In the fifth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–87°.
DOI: 10.17188/1202474
title: Materials Data on U6Cu2S13 by Materials Project

description: U6Cu2S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.68–2.89 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.69–2.91 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.75–2.88 Å. Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.18–2.24 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to six U4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three U4+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.
DOI: 10.17188/1202475
title: Materials Data on NbHg3F6 by Materials Project

description: (Hg)2NbHgF6 crystallizes in the trigonal P-31m space group. The structure is one-dimensional and consists of two mercury molecules and one NbHgF6 ribbon oriented in the (0, 0, 1) direction. In the NbHgF6 ribbon, Nb2+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share faces with two equivalent HgF6 cuboctahedra. All Nb–F bond lengths are 1.94 Å. Hg+1.33+ is bonded to six equivalent F1- atoms to form distorted HgF6 cuboctahedra that share faces with two equivalent NbF6 octahedra. All Hg–F bond lengths are 3.11 Å. F1- is bonded in a single-bond geometry to one Nb2+ and one Hg+1.33+ atom.
DOI: 10.17188/1202476
title: Materials Data on NbAlCl8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1202477
title: Materials Data on Dy5Si3 by Materials Project

description: Dy5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Dy–Si bond distances ranging from 2.91–3.43 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Dy–Si bond lengths are 3.05 Å. Si is bonded in a 9-coordinate geometry to nine Dy atoms.