cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744265
title: Materials Data on SnSb by Materials Project

description: SnSb is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sn2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Sn–Sb bond lengths are 3.13 Å. Sb2- is bonded to two equivalent Sn2+ and four equivalent Sb2- atoms to form a mixture of edge and corner-sharing SbSn2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.07 Å.
DOI: 10.17188/1744266
title: Materials Data on SrMg6W by Materials Project

description: SrMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent WMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8W2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8W2 cuboctahedra, and faces with four equivalent WMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.24–3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent W atoms to form distorted MgSr2Mg8W2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8W2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent WMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. There are one shorter (3.21 Å) and one longer (3.28 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent W atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 2.97 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 3.00 Å. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8W2 cuboctahedra.
DOI: 10.6084/m9.figshare.13708309.v1
title: Gill et al SHFL Manuscript Data and Figures

description: Compilation of the data in the Gill et al 2021 manuscript
DOI: 10.17188/1744267
title: Materials Data on K3RhCl6O by Materials Project

description: K3RhOCl6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.47 Å. In the second K site, K is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.82 Å. There are a spread of K–Cl bond distances ranging from 3.02–3.43 Å. In the third K site, K is bonded in a 1-coordinate geometry to one O and eight Cl atoms. The K–O bond length is 2.85 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.80 Å. Rh is bonded in an octahedral geometry to six Cl atoms. There are a spread of Rh–Cl bond distances ranging from 2.36–2.40 Å. O is bonded in a water-like geometry to two K atoms. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to three K and one Rh atom. In the second Cl site, Cl is bonded to four K and one Rh atom to form distorted ClK4Rh square pyramids that share corners with four equivalent ClK4Rh square pyramids, corners with three equivalent ClK4Rh trigonal bipyramids, edges with two equivalent ClK5Rh octahedra, an edgeedge with one ClK4Rh square pyramid, an edgeedge with one ClK4Rh trigonal bipyramid, a faceface with one ClK5Rh octahedra, a faceface with one ClK4Rh square pyramid, and a faceface with one ClK4Rh trigonal bipyramid. In the third Cl site, Cl is bonded to four K and one Rh atom to form distorted ClK4Rh square pyramids that share corners with two equivalent ClK5Rh octahedra, corners with four equivalent ClK4Rh square pyramids, a cornercorner with one ClK4Rh trigonal bipyramid, an edgeedge with one ClK5Rh octahedra, an edgeedge with one ClK4Rh square pyramid, edges with two equivalent ClK4Rh trigonal bipyramids, a faceface with one ClK5Rh octahedra, a faceface with one ClK4Rh square pyramid, and a faceface with one ClK4Rh trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–44°. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to four K and one Rh atom. In the fifth Cl site, Cl is bonded to five K and one Rh atom to form distorted ClK5Rh octahedra that share corners with four equivalent ClK5Rh octahedra, corners with two equivalent ClK4Rh square pyramids, corners with four equivalent ClK4Rh trigonal bipyramids, edges with three ClK4Rh square pyramids, an edgeedge with one ClK4Rh trigonal bipyramid, and faces with two ClK4Rh square pyramids. The corner-sharing octahedra tilt angles range from 46–49°. In the sixth Cl site, Cl is bonded to four K and one Rh atom to form distorted ClK4Rh trigonal bipyramids that share corners with four equivalent ClK5Rh octahedra, corners with four ClK4Rh square pyramids, corners with two equivalent ClK4Rh trigonal bipyramids, an edgeedge with one ClK5Rh octahedra, edges with three ClK4Rh square pyramids, edges with two equivalent ClK4Rh trigonal bipyramids, and faces with two ClK4Rh square pyramids. The corner-sharing octahedra tilt angles range from 1–55°.
DOI: 10.17188/1744268
title: Materials Data on Rb3Sb2I9 by Materials Project

description: Rb3Sb2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.82–4.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.76–4.33 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.83–4.11 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Sb–I bond distances ranging from 2.91–3.25 Å. In the second Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Sb–I bond distances ranging from 2.92–3.23 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to three Rb1+ and one Sb3+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifth I1- site, I1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing IRb3Sb2 trigonal bipyramids. In the sixth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Sb3+ atoms. In the seventh I1- site, I1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing IRb3Sb2 trigonal bipyramids. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Sb3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom.
DOI: 10.17188/1744269
title: Materials Data on LiNi2Sb by Materials Project

description: LiNi2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form distorted LiSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with twenty-four equivalent NiSb4 tetrahedra, edges with twelve equivalent LiSb6 octahedra, and faces with eight equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Sb bond lengths are 2.99 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent LiSb6 octahedra, corners with sixteen equivalent NiSb4 tetrahedra, edges with six equivalent NiSb4 tetrahedra, and faces with four equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.59 Å. Sb3- is bonded in a 8-coordinate geometry to six equivalent Li1+ and eight equivalent Ni1+ atoms.
DOI: 10.17188/1744270
title: Materials Data on ThAl2Co3 by Materials Project

description: ThCo3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Co atoms. There are a spread of Th–Co bond distances ranging from 2.82–3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Th, four equivalent Co, and four equivalent Al atoms. All Co–Co bond lengths are 2.48 Å. All Co–Al bond lengths are 2.48 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th, five Co, and four equivalent Al atoms. There are one shorter (2.76 Å) and two longer (3.01 Å) Co–Co bond lengths. All Co–Al bond lengths are 2.55 Å. Al is bonded to six Co atoms to form a mixture of distorted edge, corner, and face-sharing AlCo6 cuboctahedra.
DOI: 10.17188/1744272
title: Materials Data on Li4CO4 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: 10.17188/1744273
title: Materials Data on Fe4O7F by Materials Project

description: Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.09 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1744275
title: Materials Data on CeCo3Cu2 by Materials Project

description: CeCo3Cu2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Cu atoms. All Ce–Co bond lengths are 3.19 Å. All Ce–Cu bond lengths are 2.85 Å. Co is bonded to four equivalent Ce, four equivalent Co, and four equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CoCe4Co4Cu4 cuboctahedra. All Co–Co bond lengths are 2.47 Å. All Co–Cu bond lengths are 2.47 Å. Cu is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms.
DOI: 10.17188/1744276
title: Materials Data on DyAl3 by Materials Project

description: Al3Dy crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent DyAl12 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with six equivalent AlDy4Al8 cuboctahedra, and faces with eight equivalent DyAl12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.09 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent AlDy4Al8 cuboctahedra, corners with nine equivalent DyAl12 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with three equivalent AlDy4Al8 cuboctahedra, and faces with seven DyAl12 cuboctahedra. There are a spread of Dy–Al bond distances ranging from 3.02–3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Dy and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.89 Å. In the second Al site, Al is bonded to four Dy and eight Al atoms to form distorted AlDy4Al8 cuboctahedra that share corners with four equivalent DyAl12 cuboctahedra, corners with six equivalent AlDy4Al8 cuboctahedra, edges with four equivalent AlDy4Al8 cuboctahedra, edges with six DyAl12 cuboctahedra, faces with four DyAl12 cuboctahedra, and faces with four equivalent AlDy4Al8 cuboctahedra. All Al–Al bond lengths are 3.09 Å.
DOI: 10.17188/1744277
title: Materials Data on Ho11(Ni10C)6 by Materials Project

description: Ho11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.83–2.98 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Ho–Ni bond lengths. Both Ho–C bond lengths are 2.61 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ho and one C atom. The Ni–C bond length is 1.83 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ho and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.63 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Ho, five Ni, and one C atom. There are two shorter (2.45 Å) and two longer (2.50 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.88 Å. In the fourth Ni site, Ni is bonded to three Ho and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiHo3Ni9 cuboctahedra. There are one shorter (2.31 Å) and two longer (2.37 Å) Ni–Ni bond lengths. C is bonded in a 5-coordinate geometry to one Ho and five Ni atoms.
DOI: 10.17188/1744278
title: Materials Data on LaNi4Rh by Materials Project

description: LaRhNi4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to four equivalent Rh and fourteen Ni atoms. All La–Rh bond lengths are 3.18 Å. There are six shorter (2.94 Å) and eight longer (3.26 Å) La–Ni bond lengths. Rh is bonded to four equivalent La and eight Ni atoms to form RhLa4Ni8 cuboctahedra that share corners with eight equivalent RhLa4Ni8 cuboctahedra, corners with eight equivalent NiLa4Ni6Rh2 cuboctahedra, edges with two equivalent RhLa4Ni8 cuboctahedra, edges with eight equivalent NiLa4Ni6Rh2 cuboctahedra, faces with two equivalent RhLa4Ni8 cuboctahedra, and faces with eight equivalent NiLa4Ni6Rh2 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.58 Å) Rh–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent La, two equivalent Rh, and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Rh, and six Ni atoms to form distorted NiLa4Ni6Rh2 cuboctahedra that share corners with four equivalent RhLa4Ni8 cuboctahedra, corners with twelve equivalent NiLa4Ni6Rh2 cuboctahedra, edges with four equivalent RhLa4Ni8 cuboctahedra, edges with six equivalent NiLa4Ni6Rh2 cuboctahedra, faces with four equivalent RhLa4Ni8 cuboctahedra, and faces with six equivalent NiLa4Ni6Rh2 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å.
DOI: 10.17188/1744279
title: Materials Data on Ca(AlH4)2 by Materials Project

description: Ca(AlH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.58 Å. Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There are a spread of Al–H bond distances ranging from 1.68–1.83 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1744280
title: Materials Data on Ba2NbRhO6 by Materials Project

description: Ba2NbRhO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent RhO6 octahedra. All Ba–O bond lengths are 2.90 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.02 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Rh3+ atom.
DOI: 10.17188/1744281
title: Materials Data on LiMn2(PO4)3 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: 10.17188/1744282
title: Materials Data on BaH(NO2)2 by Materials Project

description: BaH(NO2)2 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one N, two equivalent H, and eight O atoms. The Ba–N bond length is 3.10 Å. There are one shorter (2.99 Å) and one longer (3.09 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are two inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a distorted bent 120 degrees geometry to one Ba and two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. H is bonded in a water-like geometry to two equivalent Ba atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom.
DOI: 10.17188/1744283
title: Materials Data on Na2SrSn4 by Materials Project

description: Na2SrSn4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.21–3.66 Å. Sr is bonded to twelve Sn atoms to form a mixture of distorted edge and face-sharing SrSn12 cuboctahedra. There are a spread of Sr–Sn bond distances ranging from 3.57–3.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to two equivalent Na, four equivalent Sr, and three Sn atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Na, two equivalent Sr, and four Sn atoms. Both Sn–Sn bond lengths are 3.34 Å.
DOI: 10.17188/1744284
title: Materials Data on NaCoH2C3O7 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: 10.17188/1744285
title: Materials Data on Y2HgIr by Materials Project

description: Y2IrHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2IrHg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ir and one Hg atom. The Y–Ir bond length is 2.44 Å. The Y–Hg bond length is 3.20 Å. Ir is bonded in a linear geometry to two equivalent Y atoms. Hg is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1744286
title: Materials Data on Ca2GePd2 by Materials Project

description: Ca2Pd2Ge crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to six equivalent Pd and four equivalent Ge atoms. There are a spread of Ca–Pd bond distances ranging from 3.05–3.18 Å. There are a spread of Ca–Ge bond distances ranging from 3.32–3.57 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ca and two equivalent Ge atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Pd–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to eight equivalent Ca and four equivalent Pd atoms.
DOI: 10.17188/1744287
title: Materials Data on Ba2CoF6 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