cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279476
title: Materials Data on YbH2 by Materials Project

description: YbH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Yb–H bond lengths are 2.34 Å. H1- is bonded to four equivalent Yb2+ atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra.
DOI: 10.17188/1279477
title: Materials Data on CSO by Materials Project

description: CSO crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one CSO ribbon oriented in the (1, 1, 1) direction. C4+ is bonded in a distorted linear geometry to one S2- and one O2- atom. The C–S bond length is 1.56 Å. The C–O bond length is 1.18 Å. S2- is bonded in a 2-coordinate geometry to one C4+ and one O2- atom. The S–O bond length is 3.22 Å. O2- is bonded in a single-bond geometry to one C4+ and one S2- atom.
DOI: 10.17188/1279478
title: Materials Data on RbMnH2OF4 (SG:15) 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: 10.17188/1279479
title: Materials Data on Np(OF)2 by Materials Project

description: Np(OF)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Np(OF)2 sheets oriented in the (1, 0, 0) direction. Np6+ is bonded to four equivalent O2- and four equivalent F1- atoms to form edge-sharing NpO4F4 hexagonal bipyramids. All Np–O bond lengths are 2.32 Å. There are two shorter (2.23 Å) and two longer (2.37 Å) Np–F bond lengths. O2- is bonded in a 7-coordinate geometry to two equivalent Np6+ and one O2- atom. The O–O bond length is 1.48 Å. F1- is bonded in a distorted water-like geometry to two equivalent Np6+ atoms.
DOI: 10.17188/1279480
title: Materials Data on ScF3 by Materials Project

description: ScF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sc–F bond distances ranging from 2.02–2.60 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Sc3+ atoms.
DOI: 10.17188/1279481
title: Materials Data on U(OF)2 by Materials Project

description: UO2F2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two UO2F2 ribbons oriented in the (0, 1, 0) direction. U6+ is bonded to four equivalent O2- and two equivalent F1- atoms to form distorted edge-sharing UO4F2 octahedra. All U–O bond lengths are 2.08 Å. Both U–F bond lengths are 2.09 Å. O2- is bonded in a distorted water-like geometry to two equivalent U6+ atoms. F1- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1279482
title: Materials Data on H2O by Materials Project

description: H2O crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of two H2O ribbons oriented in the (0, 0, 1) direction. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1279483
title: Materials Data on CaZn2(PO)2 by Materials Project

description: CaZn2(PO)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CaZn2(PO)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent P1- atoms to form edge-sharing CaP6 octahedra. All Ca–P bond lengths are 3.12 Å. Zn2+ is bonded in a distorted single-bond geometry to one O2- atom. The Zn–O bond length is 1.93 Å. P1- is bonded in a single-bond geometry to three equivalent Ca2+ and one O2- atom. The P–O bond length is 1.55 Å. O2- is bonded in a linear geometry to one Zn2+ and one P1- atom.
DOI: 10.17188/1279484
title: Materials Data on InAgS2 by Materials Project

description: AgInS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent S2- atoms to form distorted AgS6 octahedra that share corners with twelve equivalent InS6 octahedra, edges with six equivalent AgS6 octahedra, and faces with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are four shorter (2.70 Å) and two longer (3.22 Å) Ag–S bond lengths. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with twelve equivalent AgS6 octahedra, edges with six equivalent InS6 octahedra, and faces with two equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are two shorter (2.67 Å) and four longer (2.68 Å) In–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent In3+ atoms.
DOI: 10.17188/1279485
title: Materials Data on CaO2 by Materials Project

description: CaO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a distorted q4 geometry to ten equivalent O atoms. There are eight shorter (2.45 Å) and two longer (2.74 Å) Ca–O bond lengths. O is bonded in a 6-coordinate geometry to five equivalent Ca and one O atom. The O–O bond length is 1.52 Å.
DOI: 10.17188/1279486
title: Materials Data on TiF3 by Materials Project

description: TiF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are two shorter (1.96 Å) and four longer (2.17 Å) Ti–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1279487
title: Materials Data on YOF by Materials Project

description: YOF crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.10–2.42 Å. There are a spread of Y–F bond distances ranging from 2.28–2.65 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Y3+ and three equivalent F1- atoms. There are one shorter (2.43 Å) and two longer (2.59 Å) O–F bond lengths. F1- is bonded in a 3-coordinate geometry to four equivalent Y3+ and three equivalent O2- atoms.
DOI: 10.17188/1279488
title: Materials Data on SrUO4 by Materials Project

description: SrUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.79 Å. U6+ is bonded to six O2- atoms to form edge-sharing UO6 octahedra. There are two shorter (1.91 Å) and four longer (2.20 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent U6+ atoms.
DOI: 10.17188/1279489
title: Materials Data on YbH3 by Materials Project

description: YbH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.26 Å) and six longer (2.60 Å) Yb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Yb3+ atoms to form HYb4 tetrahedra that share corners with twelve equivalent HYb6 octahedra, corners with sixteen equivalent HYb4 tetrahedra, edges with six equivalent HYb4 tetrahedra, and faces with four equivalent HYb6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Yb3+ atoms to form HYb6 octahedra that share corners with six equivalent HYb6 octahedra, corners with twenty-four equivalent HYb4 tetrahedra, edges with twelve equivalent HYb6 octahedra, and faces with eight equivalent HYb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1279490
title: Materials Data on Eu2H6Ru by Materials Project

description: Eu2RuH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent H1- atoms to form EuH12 cuboctahedra that share corners with twelve equivalent EuH12 cuboctahedra, faces with six equivalent EuH12 cuboctahedra, and faces with four equivalent RuH6 octahedra. All Eu–H bond lengths are 2.64 Å. Ru2+ is bonded to six equivalent H1- atoms to form RuH6 octahedra that share faces with eight equivalent EuH12 cuboctahedra. All Ru–H bond lengths are 1.73 Å. H1- is bonded to four equivalent Eu2+ and one Ru2+ atom to form a mixture of edge, face, and corner-sharing HEu4Ru square pyramids.
DOI: 10.17188/1279491
title: Materials Data on NbO by Materials Project

description: NbO crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one NbO ribbon oriented in the (0, 0, 1) direction. Nb2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Nb–O bond lengths are 1.94 Å. O2- is bonded in a linear geometry to two equivalent Nb2+ atoms.
DOI: 10.17188/1279492
title: Materials Data on Cs3Fe2Cl9 by Materials Project

description: Cs3Fe2Cl9 crystallizes in the trigonal P-3m1 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 twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent FeCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.65–3.74 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 FeCl6 octahedra. There are six shorter (3.63 Å) and six longer (3.68 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent FeCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.29 Å) and three longer (2.70 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing ClCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1279527
title: Materials Data on TbOF by Materials Project

description: TbOF crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. There are a spread of Tb–O bond distances ranging from 2.17–2.38 Å. There are two shorter (2.27 Å) and one longer (2.42 Å) Tb–F bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms. F1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms.
DOI: 10.17188/1279528
title: Materials Data on Mg5(Si8Pd5)2 by Materials Project

description: (Mg)5(Pd5Si8)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of twenty magnesium molecules and one Pd5Si8 framework. In the Pd5Si8 framework, there are two inequivalent Pd+2.20+ sites. In the first Pd+2.20+ site, Pd+2.20+ is bonded in a trigonal planar geometry to three equivalent Si2- atoms. All Pd–Si bond lengths are 2.41 Å. In the second Pd+2.20+ site, Pd+2.20+ is bonded in a 6-coordinate geometry to six Si2- atoms. There are two shorter (2.45 Å) and four longer (2.60 Å) Pd–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 6-coordinate geometry to three Pd+2.20+ and three equivalent Si2- atoms. There are one shorter (2.37 Å) and two longer (2.48 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a distorted trigonal planar geometry to three equivalent Pd+2.20+ atoms.
DOI: 10.17188/1279529
title: Materials Data on TlSbTe2 by Materials Project

description: TlSbTe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing TlTe6 octahedra. There are four shorter (3.59 Å) and two longer (3.72 Å) Tl–Te bond lengths. Sb3+ is bonded in a distorted hexagonal planar geometry to six equivalent Te2- atoms. There are four shorter (3.14 Å) and two longer (3.38 Å) Sb–Te bond lengths. Te2- is bonded in a 9-coordinate geometry to three equivalent Tl1+, three equivalent Sb3+, and three equivalent Te2- atoms. There are two shorter (3.17 Å) and one longer (3.58 Å) Te–Te bond lengths.
DOI: 10.17188/1279530
title: Materials Data on ScRh3 by Materials Project

description: ScRh3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Rh atoms to form a mixture of face and corner-sharing ScRh12 cuboctahedra. All Sc–Rh bond lengths are 2.79 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Sc atoms.
DOI: 10.17188/1279531
title: Materials Data on Cs6Bi4O9 by Materials Project

description: Cs6Bi4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.73 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.87–3.23 Å. In the fourth Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share a cornercorner with one CsO5 trigonal bipyramid, an edgeedge with one CsO6 pentagonal pyramid, and a faceface with one CsO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.09–3.30 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.38 Å. In the sixth Cs1+ site, Cs1+ is bonded to five O2- atoms to form a mixture of distorted corner and face-sharing CsO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.02–3.53 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.86 Å. In the fourth Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+ and two Bi3+ atoms.
DOI: 10.17188/1279532
title: Materials Data on KSbO3 by Materials Project

description: KSbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.50–2.86 Å. Sb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.88–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+ and one Sb5+ atom to form OK3Sb tetrahedra that share corners with five OK3Sb tetrahedra, corners with six equivalent OKSb3 trigonal pyramids, and edges with three OK3Sb tetrahedra. In the second O2- site, O2- is bonded to one K1+ and three equivalent Sb5+ atoms to form distorted OKSb3 trigonal pyramids that share corners with eleven OK3Sb tetrahedra, corners with two equivalent OKSb3 trigonal pyramids, an edgeedge with one OKSb2O tetrahedra, and edges with two equivalent OKSb3 trigonal pyramids. In the third O2- site, O2- is bonded to one K1+, two equivalent Sb5+, and one O2- atom to form distorted OKSb2O tetrahedra that share corners with three equivalent OK3Sb tetrahedra, corners with five equivalent OKSb3 trigonal pyramids, edges with two OK3Sb tetrahedra, and an edgeedge with one OKSb3 trigonal pyramid. The O–O bond length is 1.48 Å.
DOI: 10.17188/1279533
title: Materials Data on LiPWO4 (SG:62) 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: 10.17188/1279534
title: Materials Data on LiFePCO7 (SG:4) 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: 10.17188/1279535
title: Materials Data on KFeBP2HO9 (SG:2) 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: 10.17188/1279536
title: Materials Data on NiAsO4 (SG:62) 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: 10.17188/1279538
title: Materials Data on MnH2SO4 (SG:14) 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: 10.17188/1279539
title: Materials Data on NaY2In by Materials Project

description: NaY2In is Heusler structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Y atoms. There are two shorter (3.71 Å) and six longer (3.73 Å) Na–Y bond lengths. Y is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent In atoms. There are one shorter (3.70 Å) and three longer (3.73 Å) Y–In bond lengths. In is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1279540
title: Materials Data on Ba2CoC2(O3F)2 (SG:61) 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: 10.17188/1279541
title: Materials Data on Ca2PI by Materials Project

description: Ca2PI crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three equivalent P3- and two equivalent I1- atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Ca–P bond lengths. There are one shorter (3.33 Å) and one longer (3.40 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to three equivalent P3- and three equivalent I1- atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Ca–P bond lengths. There are a spread of Ca–I bond distances ranging from 3.37–3.66 Å. P3- is bonded to six Ca2+ atoms to form edge-sharing PCa6 octahedra. I1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.
DOI: 10.17188/1279542
title: Materials Data on AlF3 by Materials Project

description: AlF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.78–2.24 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Al–F bond distances ranging from 1.73–1.88 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms.
DOI: 10.17188/1279543
title: Materials Data on GdAu by Materials Project

description: GdAu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Gd–Au bond lengths are 3.16 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1279544
title: Materials Data on SiI4 by Materials Project

description: SiI4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight silicon tetraiodide molecules. Si4+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.45 Å) and three longer (2.46 Å) Si–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom.