cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287844
title: Materials Data on Fe3Pb8F24 by Materials Project

description: Fe3Pb8F24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Fe–F bond distances ranging from 2.02–2.18 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Fe–F bond distances ranging from 1.95–1.99 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.43–2.63 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.82 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–2.81 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe+2.67+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe+2.67+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms.
DOI: 10.17188/1287846
title: Materials Data on BaAgAs by Materials Project

description: BaAgAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Ag1+ and six equivalent As3- atoms to form a mixture of distorted edge and face-sharing BaAg6As6 cuboctahedra. All Ba–Ag bond lengths are 3.53 Å. All Ba–As bond lengths are 3.53 Å. Ag1+ is bonded in a trigonal planar geometry to six equivalent Ba2+ and three equivalent As3- atoms. All Ag–As bond lengths are 2.70 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1287849
title: Materials Data on Na3Ca2Fe5(SiO3)10 (SG:1) 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: 10.17188/1287850
title: Materials Data on Sr(CoGe)2 by Materials Project

description: Sr(CoGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Sr–Co bond lengths are 3.41 Å. All Sr–Ge bond lengths are 3.25 Å. Co is bonded to four equivalent Sr and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing CoSr4Ge4 tetrahedra. All Co–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sr and four equivalent Co atoms.
DOI: 10.17188/1287852
title: Materials Data on ScH16I3O8 by Materials Project

description: ScH10O7IH2OHI1IH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, four molecular hydrogen;hydroiodide molecules, four water molecules, and four ScH10O7I clusters. In each ScH10O7I cluster, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.97–2.35 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one I1- atom. The H–O bond length is 1.00 Å. The H–I bond length is 2.42 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Sc3+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. I1- is bonded in a 1-coordinate geometry to one H1+ atom.
DOI: 10.17188/1287854
title: Materials Data on HgH4C4(NCl2)2 by Materials Project

description: HgCl2(HC2N)2(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight aziridine molecules, eight hydrochloric acid molecules, and four mercuric chloride molecules.
DOI: 10.17188/1287855
title: Materials Data on Sb4H8C2S7N by Materials Project

description: (CH3)2NH2Sb4S7 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and four Sb4S7 ribbons oriented in the (1, 0, 0) direction. In each Sb4S7 ribbon, there are three inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Sb–S bond lengths. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a distorted rectangular see-saw-like geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.54 Å) Sb–S bond lengths. In the third Sb+0.25+ site, Sb+0.25+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+0.25+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Sb+0.25+ and one S2- atom. The S–S bond length is 2.09 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb+0.25+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms.
DOI: 10.17188/1287856
title: Materials Data on HgH16C6(N2Cl)2 by Materials Project

description: HgC2(NCl)2(CH3)2(CH3NH2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight methane molecules, eight methylammonium molecules, and four HgC2(NCl)2 clusters. In each HgC2(NCl)2 cluster, Hg2+ is bonded in a 4-coordinate geometry to two equivalent C+0.67- and two equivalent Cl1- atoms. Both Hg–C bond lengths are 2.06 Å. Both Hg–Cl bond lengths are 2.95 Å. C+0.67- is bonded in a distorted linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a single-bond geometry to one C+0.67- atom. Cl1- is bonded in a 2-coordinate geometry to one Hg2+ atom.
DOI: 10.17188/1287857
title: Materials Data on Sr(ZnGe)2 by Materials Project

description: Sr(ZnGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ge atoms. All Sr–Zn bond lengths are 3.46 Å. All Sr–Ge bond lengths are 3.40 Å. Zn is bonded to four equivalent Sr and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing ZnSr4Ge4 tetrahedra. All Zn–Ge bond lengths are 2.62 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1287858
title: Materials Data on FeGe4H24C8(S5N)2 by Materials Project

description: Fe(Ge2S5)2(N(CH3)4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one Fe(Ge2S5)2 framework. In the Fe(Ge2S5)2 framework, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra and corners with three equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Ge4+ atom.
DOI: 10.17188/1287859
title: Materials Data on SrH3C3O7 by Materials Project

description: SrC3H3O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.03 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one C3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one C3+, and one H1+ atom.
DOI: 10.17188/1287860
title: Materials Data on Ca(SiAu)2 by Materials Project

description: Ca(AuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All Ca–Au bond lengths are 3.34 Å. Au1- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and four equivalent Si atoms. All Au–Si bond lengths are 2.58 Å. Si is bonded in a 5-coordinate geometry to four equivalent Au1- and one Si atom. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1287861
title: Materials Data on InH8C8N4Cl7 by Materials Project

description: InCl4(HC2N)4H2Cl(HCl)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of eight aziridine molecules, four hydrochloric acid molecules, two hydrogen hydrochloride molecules, and two InCl4 clusters. In each InCl4 cluster, In3+ is bonded in a 6-coordinate geometry to four Cl1- atoms. There are two shorter (2.44 Å) and two longer (2.46 Å) In–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.
DOI: 10.17188/1287862
title: Materials Data on HgH2C6(NCl2)2 by Materials Project

description: HgCl2(HC2N)2(CCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight aziridine molecules, eight chloromethane molecules, and four mercuric chloride molecules.
DOI: 10.17188/1287864
title: Materials Data on Sr(AgSn)2 by Materials Project

description: Sr(AgSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Ag and eight equivalent Sn atoms. All Sr–Ag bond lengths are 3.77 Å. All Sr–Sn bond lengths are 3.66 Å. Ag is bonded in a 12-coordinate geometry to four equivalent Sr and four equivalent Sn atoms. All Ag–Sn bond lengths are 2.81 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.85 Å.
DOI: 10.17188/1287865
title: Materials Data on Hg2H2C2NCl5 by Materials Project

description: Hg2C2NH2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2C2NH2Cl5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with four equivalent HgCl4 trigonal pyramids and an edgeedge with one HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.99–3.33 Å. In the second Hg2+ site, Hg2+ is bonded to four Cl1- atoms to form distorted HgCl4 trigonal pyramids that share corners with four equivalent HgCl6 octahedra and corners with two equivalent HgCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–83°. There are a spread of Hg–Cl bond distances ranging from 2.38–2.94 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.59 Å. N3- is bonded in a distorted bent 150 degrees geometry to one C1+ and one H1+ atom. The N–H bond length is 1.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.32 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.07 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one H1+ atom.
DOI: 10.17188/1287866
title: Materials Data on Ca(GaO2)2 by Materials Project

description: CaGa2O4 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c 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 five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga2 tetrahedra.
DOI: 10.17188/1287867
title: Materials Data on Dy2Se3 by Materials Project

description: Dy2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma 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 eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.48 Å. In the second Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing DySe7 pentagonal bipyramids. There are a spread of Dy–Se bond distances ranging from 2.88–2.97 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to five Dy3+ atoms. In the second Se2- site, Se2- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 square pyramids. In the third Se2- site, Se2- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids.
DOI: 10.17188/1287868
title: Materials Data on Hf5Ge4 by Materials Project

description: Hf5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to seven Ge atoms to form distorted HfGe7 pentagonal bipyramids that share corners with four equivalent HfGe6 octahedra, corners with six equivalent HfGe7 pentagonal bipyramids, edges with two equivalent HfGe7 pentagonal bipyramids, faces with two equivalent HfGe6 octahedra, and faces with three equivalent HfGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Hf–Ge bond distances ranging from 2.79–3.15 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.66–2.82 Å. In the third Hf site, Hf is bonded to six Ge atoms to form distorted HfGe6 octahedra that share corners with four equivalent HfGe6 octahedra, corners with eight equivalent HfGe7 pentagonal bipyramids, and faces with four equivalent HfGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Hf–Ge bond distances ranging from 2.69–2.93 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Hf and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Hf atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Hf and one Ge atom.
DOI: 10.17188/1287869
title: Materials Data on ZnAs by Materials Project

description: AsZn is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.72 Å. As2- is bonded in a 5-coordinate geometry to four equivalent Zn2+ and one As2- atom. The As–As bond length is 2.46 Å.
DOI: 10.17188/1287870
title: Materials Data on CdAs by Materials Project

description: CdAs crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–2.99 Å. As2- is bonded in a 5-coordinate geometry to four equivalent Cd2+ and one As2- atom. The As–As bond length is 2.48 Å.
DOI: 10.17188/1287871
title: Materials Data on Ba(CuO)2 by Materials Project

description: BaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.66 Å) and four longer (2.90 Å) Ba–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OBa3Cu2 trigonal bipyramids.