cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204418
title: Materials Data on LiNb6Cl19 by Materials Project

description: LiNb6Cl19 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one LiNb6Cl19 sheet oriented in the (0, 1, 0) direction. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent NbCl6 octahedra. There are four shorter (2.53 Å) and two longer (2.65 Å) Li–Cl bond lengths. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.57 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one Nb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Nb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb3+ atoms.
DOI: 10.17188/1204419
title: Materials Data on La2Al2I by Materials Project

description: La2Al2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to six equivalent Al and three equivalent I atoms. There are three shorter (3.23 Å) and three longer (3.37 Å) La–Al bond lengths. All La–I bond lengths are 3.44 Å. Al is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Al atoms. All Al–Al bond lengths are 2.55 Å. I is bonded to six equivalent La atoms to form distorted edge-sharing ILa6 pentagonal pyramids.
DOI: 10.17188/1204420
title: Materials Data on La3(AlI)2 by Materials Project

description: La3(AlI)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of La–Al bond distances ranging from 3.21–3.33 Å. Both La–I bond lengths are 3.23 Å. In the second La site, La is bonded to three Al and four I atoms to form distorted edge-sharing LaAl3I4 pentagonal bipyramids. There are two shorter (3.19 Å) and one longer (3.31 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.32–3.54 Å. In the third La site, La is bonded in a 8-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.28–3.58 Å. There are one shorter (3.45 Å) and two longer (3.47 Å) La–I bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are one shorter (2.57 Å) and two longer (2.63 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the second I site, I is bonded to five La atoms to form distorted edge-sharing ILa5 square pyramids.
DOI: 10.17188/1204421
title: Materials Data on CsPd2Cl5 by Materials Project

description: CsPd2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.17 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.30–2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Pd2+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Cs1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1204422
title: Materials Data on Sm3(SiIr)2 by Materials Project

description: Sm3Ir2Si2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to five Ir and four equivalent Si atoms. There are a spread of Sm–Ir bond distances ranging from 3.00–3.47 Å. There are three shorter (3.07 Å) and one longer (3.13 Å) Sm–Si bond lengths. In the second Sm site, Sm is bonded in a 9-coordinate geometry to five Ir and four equivalent Si atoms. There are a spread of Sm–Ir bond distances ranging from 2.99–3.36 Å. All Sm–Si bond lengths are 3.11 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to seven Sm and two equivalent Si atoms. Both Ir–Si bond lengths are 2.54 Å. In the second Ir site, Ir is bonded to eight Sm and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing IrSm8Si4 cuboctahedra. All Ir–Si bond lengths are 2.47 Å. Si is bonded in a 3-coordinate geometry to six Sm, three Ir, and one Si atom. The Si–Si bond length is 2.71 Å.
DOI: 10.17188/1204423
title: Materials Data on La3B2N5 by Materials Project

description: La3B2N5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.43–3.10 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.54–3.01 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.43–2.91 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.48–3.05 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.58–2.87 Å. In the sixth La3+ site, La3+ is bonded to seven N3- atoms to form distorted edge-sharing LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.42–2.86 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.42 Å) and two longer (1.49 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.47–1.49 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.42–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.50 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded to six La3+ atoms to form distorted edge-sharing NLa6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the seventh N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the eighth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom.
DOI: 10.17188/1204424
title: Materials Data on Bi2Te4Cl7 by Materials Project

description: Bi4TeCl14(Te)7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of twenty-eight tellurium molecules and two Bi4TeCl14 sheets oriented in the (0, 0, 1) direction. In each Bi4TeCl14 sheet, there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.23 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.16 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi3+ and one Te+0.25+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.
DOI: 10.17188/1204425
title: Materials Data on AsPbF7 by Materials Project

description: PbF(AsF6) crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.31–3.15 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom.
DOI: 10.17188/1204426
title: Materials Data on TaAgF6 by Materials Project

description: AgTaF6 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Ta5+ is bonded in an octahedral geometry to six F1- atoms. All Ta–F bond lengths are 1.93 Å. Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.49 Å) and four longer (2.96 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ and two equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Ag1+ atom.
DOI: 10.17188/1204428
title: Materials Data on La3SiBr3 by Materials Project

description: La3SiBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La+2.33+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing LaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. Both La–Si bond lengths are 2.95 Å. There are two shorter (3.13 Å) and two longer (3.20 Å) La–Br bond lengths. Si4- is bonded to six equivalent La+2.33+ atoms to form edge-sharing SiLa6 octahedra. Br1- is bonded in a rectangular see-saw-like geometry to four equivalent La+2.33+ atoms.
DOI: 10.17188/1204429
title: Materials Data on La3PI3 by Materials Project

description: La3PI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La2+ is bonded to two equivalent P3- and four equivalent I1- atoms to form a mixture of corner and edge-sharing LaP2I4 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. Both La–P bond lengths are 2.92 Å. There are two shorter (3.28 Å) and two longer (3.39 Å) La–I bond lengths. P3- is bonded to six equivalent La2+ atoms to form edge-sharing PLa6 octahedra. I1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent La2+ atoms.
DOI: 10.17188/1204430
title: Materials Data on La3AsI3 by Materials Project

description: La3AsI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La2+ is bonded to two equivalent As3- and four equivalent I1- atoms to form a mixture of edge and corner-sharing LaAs2I4 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. Both La–As bond lengths are 2.98 Å. There are two shorter (3.30 Å) and two longer (3.38 Å) La–I bond lengths. As3- is bonded to six equivalent La2+ atoms to form edge-sharing AsLa6 octahedra. I1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent La2+ atoms.
DOI: 10.17188/1204431
title: Materials Data on La3SbI3 by Materials Project

description: La3SbI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La2+ is bonded to two equivalent Sb3- and four equivalent I1- atoms to form a mixture of edge and corner-sharing LaSb2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. Both La–Sb bond lengths are 3.12 Å. There are two shorter (3.33 Å) and two longer (3.37 Å) La–I bond lengths. Sb3- is bonded to six equivalent La2+ atoms to form edge-sharing SbLa6 octahedra. I1- is bonded in a rectangular see-saw-like geometry to four equivalent La2+ atoms.
DOI: 10.17188/1204432
title: Materials Data on Cs by Materials Project

description: Cs is Hg_xSn-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs atoms to form a mixture of edge and corner-sharing CsCs8 hexagonal bipyramids. There are four shorter (5.14 Å) and four longer (5.32 Å) Cs–Cs bond lengths.
DOI: 10.17188/1204434
title: Materials Data on YbPt3 by Materials Project

description: YbPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent Pt+0.67- atoms to form a mixture of face and corner-sharing YbPt12 cuboctahedra. All Yb–Pt bond lengths are 2.88 Å. Pt+0.67- is bonded in a distorted square co-planar geometry to four equivalent Yb2+ atoms.
DOI: 10.17188/1204435
title: Materials Data on Cr3GaN by Materials Project

description: Cr3GaN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded in a linear geometry to four equivalent Ga and two equivalent N atoms. All Cr–Ga bond lengths are 2.71 Å. Both Cr–N bond lengths are 1.91 Å. Ga is bonded to twelve equivalent Cr atoms to form GaCr12 cuboctahedra that share corners with twelve equivalent GaCr12 cuboctahedra, faces with six equivalent GaCr12 cuboctahedra, and faces with eight equivalent NCr6 octahedra. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent NCr6 octahedra and faces with eight equivalent GaCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204441
title: Materials Data on Sc(IO3)3 by Materials Project

description: Sc(IO3)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Sc(IO3)3 sheets oriented in the (0, 0, 1) direction. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.13 Å) Sc–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.
DOI: 10.17188/1204442
title: Materials Data on AuSO4 by Materials Project

description: AuSO4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AuSO4 sheets oriented in the (0, 0, 1) direction. Au2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.04 Å) and one longer (2.17 Å) Au–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au2+ and one S6+ atom.
DOI: 10.17188/1204443
title: Materials Data on Rb4Br2O by Materials Project

description: Rb4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one O2- and five equivalent Br1- atoms. The Rb–O bond length is 2.72 Å. There are one shorter (3.54 Å) and four longer (3.92 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Rb–O bond lengths are 2.77 Å. All Rb–Br bond lengths are 3.74 Å. O2- is bonded to six Rb1+ atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.
DOI: 10.17188/1204444
title: Materials Data on Rb6Br4O by Materials Project

description: Rb6OBr4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to one O2- and five Br1- atoms to form a mixture of distorted edge, face, and corner-sharing RbBr5O octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The Rb–O bond length is 2.76 Å. There are a spread of Rb–Br bond distances ranging from 3.42–3.77 Å. O2- is bonded in an octahedral geometry to six equivalent Rb1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six equivalent Rb1+ atoms. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1204445
title: Materials Data on KrF2 by Materials Project

description: KrF2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two KrF2 clusters. Kr is bonded in a linear geometry to two equivalent F atoms. Both Kr–F bond lengths are 1.94 Å. F is bonded in a single-bond geometry to one Kr atom.
DOI: 10.17188/1204446
title: Materials Data on AsKrF7 by Materials Project

description: KrAsF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four KrAsF7 clusters. Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.08 Å) Kr–F bond length. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–2.01 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Kr and one As atom. In the fifth F site, F is bonded in a single-bond geometry to one Kr atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1204447
title: Materials Data on SbKrF7 by Materials Project

description: KrSbF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four KrSbF7 clusters. Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.84 Å) and one longer (2.10 Å) Kr–F bond length. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Kr atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Kr and one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1204448
title: Materials Data on BiKrF7 by Materials Project

description: KrBiF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four KrBiF7 clusters. Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.86 Å) and one longer (2.07 Å) Kr–F bond length. Bi is bonded in an octahedral geometry to six F atoms. There are a spread of Bi–F bond distances ranging from 2.02–2.24 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Bi atom. In the second F site, F is bonded in a single-bond geometry to one Kr atom. In the third F site, F is bonded in a single-bond geometry to one Bi atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Kr and one Bi atom. In the sixth F site, F is bonded in a single-bond geometry to one Bi atom. In the seventh F site, F is bonded in a single-bond geometry to one Bi atom.