cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281649
title: Materials Data on Pb(C2N3)2 by Materials Project

description: Pb(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pb–N bond distances ranging from 2.69–3.19 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Pb2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one Pb2+ and two C4+ atoms.
DOI: 10.17188/1281651
title: Materials Data on USb2F15 by Materials Project

description: (USbF10)2(SbF4)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two fluorine molecules, four SbF4 clusters, and two USbF10 clusters. In each SbF4 cluster, Sb5+ is bonded in a distorted trigonal pyramidal geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In each USbF10 cluster, U5+ is bonded to six F1- atoms to form UF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of U–F bond distances ranging from 1.99–2.32 Å. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent UF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Sb–F bond distances ranging from 1.88–2.05 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one U5+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one U5+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom.
DOI: 10.17188/1281652
title: Materials Data on Sb3Pd8 by Materials Project

description: Pd8Sb3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to seven Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. There are a spread of Pd–Sb bond distances ranging from 2.67–2.89 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pd and four Sb atoms. All Pd–Pd bond lengths are 2.88 Å. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Sb atoms. There are one shorter (2.70 Å) and three longer (2.82 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.71 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.88 Å. There are one shorter (2.71 Å) and one longer (2.87 Å) Pd–Sb bond lengths. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.98–3.22 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and one Sb atom. The Pd–Sb bond length is 2.57 Å. In the seventh Pd site, Pd is bonded in a distorted single-bond geometry to seven Pd and one Sb atom. All Pd–Pd bond lengths are 3.03 Å. The Pd–Sb bond length is 2.51 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.80–3.31 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Sb site, Sb is bonded in a 1-coordinate geometry to seven Pd atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1281653
title: Materials Data on HgB(CN)4 by Materials Project

description: BHg(CN)3CN crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of eight boron molecules, eight hydrogen cyanide molecules, and eight Hg(CN)3 clusters. In each Hg(CN)3 cluster, Hg1+ is bonded in a 4-coordinate geometry to three N3- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Hg–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Hg1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Hg1+ and one C2+ atom.
DOI: 10.17188/1281654
title: Materials Data on Na2UO4 by Materials Project

description: Na2UO4 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.66 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of U–O bond distances ranging from 1.94–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one U6+ atom.
DOI: 10.17188/1281655
title: Materials Data on K2PtN4(ClO4)2 by Materials Project

description: K2PtN4(O4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.94–3.23 Å. There are a spread of K–Cl bond distances ranging from 3.44–3.66 Å. Pt4+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Pt–Cl bond lengths are 2.36 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3+ atom. Cl1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Pt4+ atom.
DOI: 10.17188/1281656
title: Materials Data on Ba4Cu3Ge20 by Materials Project

description: Ba4Cu3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.60 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.43 Å) and twelve longer (3.66 Å) Ba–Ge bond lengths. Cu is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and three Ge atoms. There are two shorter (2.55 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.51 Å.
DOI: 10.17188/1281657
title: Materials Data on RbHgC3(SN)3 by Materials Project

description: RbHgC3(NS)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of Rb–N bond distances ranging from 3.08–3.18 Å. The Rb–S bond length is 3.68 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.83 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1281703
title: Materials Data on AlPd by Materials Project

description: PdAl is beta-prime palladium aluminum structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Pd–Al bond distances ranging from 2.62–2.66 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.66 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.63 Å) and two longer (2.66 Å) Pd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to seven Pd atoms. In the second Al site, Al is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Al site, Al is bonded in a body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1281704
title: Materials Data on Re2Si by Materials Project

description: Re2Si crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Re sites. In the first Re site, Re is bonded in a 11-coordinate geometry to eight Re and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.65–2.89 Å. There are a spread of Re–Si bond distances ranging from 2.54–2.82 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to six Re and four Si atoms. There are a spread of Re–Re bond distances ranging from 2.56–2.76 Å. There are a spread of Re–Si bond distances ranging from 2.50–2.83 Å. In the third Re site, Re is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are one shorter (2.65 Å) and two longer (2.81 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.42–3.03 Å. In the fourth Re site, Re is bonded in a 10-coordinate geometry to six Re and four Si atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.67 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Re and one Si atom. The Si–Si bond length is 2.81 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Re and two Si atoms. The Si–Si bond length is 2.87 Å.
DOI: 10.17188/1281705
title: Materials Data on Ce3Mn(Al3Cu)8 by Materials Project

description: Ce3Mn(CuAl3)8 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.45 Å. There are eight shorter (3.16 Å) and four longer (3.24 Å) Ce–Al bond lengths. Mn is bonded in a cuboctahedral geometry to twelve Al atoms. All Mn–Al bond lengths are 2.73 Å. Cu is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Al atoms. All Cu–Al bond lengths are 2.53 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Cu, and six Al atoms. There are four shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mn, and eight Al atoms. All Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mn, and eight Al atoms. All Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1281706
title: Materials Data on Mn3SiNi2 by Materials Project

description: Mn3Ni2Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn is bonded in a 2-coordinate geometry to eight equivalent Mn, four equivalent Ni, and two equivalent Si atoms. There are four shorter (2.82 Å) and four longer (2.87 Å) Mn–Mn bond lengths. There are two shorter (2.49 Å) and two longer (2.72 Å) Mn–Ni bond lengths. Both Mn–Si bond lengths are 2.73 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Mn, three equivalent Ni, and three equivalent Si atoms. All Ni–Ni bond lengths are 2.61 Å. All Ni–Si bond lengths are 2.33 Å. Si is bonded to six equivalent Mn and six equivalent Ni atoms to form face-sharing SiMn6Ni6 cuboctahedra.
DOI: 10.17188/1281707
title: Materials Data on KC(NO2)3 by Materials Project

description: K(NO2)3C crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.
DOI: 10.17188/1281708
title: Materials Data on Pu5Pt3 by Materials Project

description: Pu5Pt3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.92–3.24 Å. In the second Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.90–3.24 Å. In the third Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. There are two shorter (3.02 Å) and four longer (3.03 Å) Pu–Pt bond lengths. In the fourth Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.91–3.24 Å. In the fifth Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. All Pu–Pt bond lengths are 3.04 Å. In the sixth Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. There are two shorter (3.02 Å) and four longer (3.03 Å) Pu–Pt bond lengths. In the seventh Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) Pu–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms.
DOI: 10.17188/1281710
title: Materials Data on CsRe6S8Br3 by Materials Project

description: CsRe6S8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Br1- atoms. There are a spread of Cs–S bond distances ranging from 3.83–3.93 Å. There are a spread of Cs–Br bond distances ranging from 3.79–3.99 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.57 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Br bond length is 2.57 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the fourth Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are two shorter (2.41 Å) and two longer (2.42 Å) Re–S bond lengths. The Re–Br bond length is 2.68 Å. In the fifth Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are two shorter (2.41 Å) and two longer (2.42 Å) Re–S bond lengths. The Re–Br bond length is 2.68 Å. In the sixth Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Re3+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re3+ atom.
DOI: 10.17188/1281711
title: Materials Data on ZnAu3 by Materials Project

description: Au3Zn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Au sites. In the first Au site, Au is bonded in a distorted bent 120 degrees geometry to two equivalent Zn atoms. Both Au–Zn bond lengths are 2.74 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four equivalent Zn atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Au–Zn bond lengths. In the third Au site, Au is bonded in a distorted square co-planar geometry to four equivalent Zn atoms. All Au–Zn bond lengths are 2.87 Å. Zn is bonded in a distorted q6 geometry to ten Au atoms.
DOI: 10.17188/1281712
title: Materials Data on EuBi2IO4 by Materials Project

description: EuBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.46 Å) Eu–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.28 Å. There are a spread of Bi–I bond distances ranging from 3.66–3.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OEu2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OEu2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.