cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1196140
title: Materials Data on MnSiNi by Materials Project

description: MnNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to five equivalent Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent MnSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent MnSi5 trigonal bipyramids. There are three shorter (2.47 Å) and two longer (2.56 Å) Mn–Si bond lengths. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent MnSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent MnSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.25–2.30 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Mn2+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1196141
title: Materials Data on Rb2Te3 by Materials Project

description: Rb2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Rb–Te bond distances ranging from 3.69–4.07 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to six equivalent Rb and one Te atom. The Te–Te bond length is 2.88 Å. In the second Te site, Te is bonded in a 7-coordinate geometry to six equivalent Rb and one Te atom. The Te–Te bond length is 2.88 Å. In the third Te site, Te is bonded in a 6-coordinate geometry to four equivalent Rb and two Te atoms.
DOI: 10.17188/1196142
title: Materials Data on Nd(SiPt)2 by Materials Project

description: Nd(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded to eight equivalent Si4- atoms to form NdSi8 hexagonal bipyramids that share corners with sixteen equivalent PtSi4 tetrahedra, edges with four equivalent NdSi8 hexagonal bipyramids, edges with eight equivalent PtSi4 tetrahedra, and faces with four equivalent NdSi8 hexagonal bipyramids. All Nd–Si bond lengths are 3.24 Å. Pt3+ is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent NdSi8 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent NdSi8 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Pt3+, and one Si4- atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1196143
title: Materials Data on TiNiSb by Materials Project

description: NiTiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded in a 6-coordinate geometry to six equivalent Sb3- atoms. All Ti–Sb bond lengths are 2.97 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form distorted corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.57 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Ti2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1196144
title: Materials Data on CeScS3 by Materials Project

description: CeScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.81–3.35 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Sc–S bond distances ranging from 2.55–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ce3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SCe2Sc2 trigonal pyramids.
DOI: 10.17188/1196145
title: Materials Data on DyTiSi by Materials Project

description: TiDySi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are four shorter (2.96 Å) and one longer (3.16 Å) Dy–Si bond lengths. Ti is bonded to four equivalent Si atoms to form a mixture of distorted edge and corner-sharing TiSi4 cuboctahedra. All Ti–Si bond lengths are 2.70 Å. Si is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Ti atoms.
DOI: 10.17188/1196146
title: Materials Data on Gd(SiNi)2 by Materials Project

description: GdNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Gd–Si bond lengths are 3.07 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1196147
title: Materials Data on Ba2LaReO6 by Materials Project

description: Ba2LaReO6 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 LaO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 3.08 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.36 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one La3+, and one Re5+ atom.
DOI: 10.17188/1196148
title: Materials Data on Ce2InGe2 by Materials Project

description: Ce2Ge2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to four equivalent In and six equivalent Ge atoms. All Ce–In bond lengths are 3.51 Å. There are two shorter (3.05 Å) and four longer (3.16 Å) Ce–Ge bond lengths. In is bonded to eight equivalent Ce and four equivalent Ge atoms to form a mixture of corner and face-sharing InCe8Ge4 cuboctahedra. All In–Ge bond lengths are 2.99 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Ce, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.54 Å.
DOI: 10.17188/1196149
title: Materials Data on YbMg2 by Materials Project

description: Mg2Yb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Yb atoms to form a mixture of corner, edge, and face-sharing MgYb6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. All Mg–Yb bond lengths are 3.66 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Yb atoms to form a mixture of corner, edge, and face-sharing MgYb6Mg6 cuboctahedra. There are two shorter (3.08 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are two shorter (3.58 Å) and four longer (3.65 Å) Mg–Yb bond lengths. Yb is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Yb atoms. There are one shorter (3.76 Å) and three longer (3.81 Å) Yb–Yb bond lengths.
DOI: 10.17188/1196150
title: Materials Data on In2NiS4 by Materials Project

description: NiIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–S bond lengths are 2.28 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.65 Å. S2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three equivalent In3+ atoms.
DOI: 10.17188/1196151
title: Materials Data on EuPd3S4 by Materials Project

description: EuPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Eu–S bond lengths are 2.92 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. S2- is bonded to two equivalent Eu2+ and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing SEu2Pd3 trigonal bipyramids.
DOI: 10.17188/1196152
title: Materials Data on Ni23B6 by Materials Project

description: Ni23B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.49 Å. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded in a 3-coordinate geometry to one Ni and three equivalent B atoms. The Ni–Ni bond length is 2.37 Å. All Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1196153
title: Materials Data on Tb3PbC by Materials Project

description: Tb3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Tb3Pb framework. In the Tb3Pb framework, Tb is bonded in a linear geometry to two equivalent Pb atoms. Both Tb–Pb bond lengths are 2.85 Å. Pb is bonded to six equivalent Tb atoms to form corner-sharing PbTb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1196154
title: Materials Data on GdCd2 by Materials Project

description: Cd2Gd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd is bonded to two equivalent Gd and twelve equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing GdGd2Cd12 cuboctahedra. Both Gd–Gd bond lengths are 3.34 Å. There are six shorter (3.32 Å) and six longer (3.33 Å) Gd–Cd bond lengths. Cd is bonded in a 11-coordinate geometry to six equivalent Gd and five equivalent Cd atoms. There are three shorter (2.87 Å) and two longer (3.34 Å) Cd–Cd bond lengths.
DOI: 10.17188/1196155
title: Materials Data on GdBPd3 by Materials Project

description: GdPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Pd atoms to form GdPd12 cuboctahedra that share corners with twelve equivalent GdPd12 cuboctahedra, faces with six equivalent GdPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Gd–Pd bond lengths are 3.04 Å. Pd is bonded to four equivalent Gd and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing PdGd4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.15 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent GdPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1196156
title: Materials Data on NpSb by Materials Project

description: NpSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing NpSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Np–Sb bond lengths are 3.12 Å. Sb3- is bonded to six equivalent Np3+ atoms to form a mixture of edge and corner-sharing SbNp6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1196204
title: Materials Data on SnO by Materials Project

description: SnO is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SnO sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.26 Å. O2- is bonded to four equivalent Sn2+ atoms to form a mixture of edge and corner-sharing OSn4 tetrahedra.
DOI: 10.17188/1196205
title: Materials Data on NaMnSb by Materials Project

description: NaMnSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with twelve equivalent MnSb4 tetrahedra, corners with four equivalent NaSb5 trigonal bipyramids, edges with four equivalent MnSb4 tetrahedra, and edges with eight equivalent NaSb5 trigonal bipyramids. There are one shorter (3.25 Å) and four longer (3.28 Å) Na–Sb bond lengths. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with twelve equivalent NaSb5 trigonal bipyramids, edges with four equivalent MnSb4 tetrahedra, and edges with four equivalent NaSb5 trigonal bipyramids. All Mn–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1196206
title: Materials Data on SnPt3 by Materials Project

description: Pt3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Sn2+ atoms to form PtSn4Pt8 cuboctahedra that share corners with twelve equivalent PtSn4Pt8 cuboctahedra, edges with eight equivalent SnPt12 cuboctahedra, edges with sixteen equivalent PtSn4Pt8 cuboctahedra, faces with four equivalent SnPt12 cuboctahedra, and faces with fourteen equivalent PtSn4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.87 Å. All Pt–Sn bond lengths are 2.87 Å. Sn2+ is bonded to twelve equivalent Pt+0.67- atoms to form SnPt12 cuboctahedra that share corners with twelve equivalent SnPt12 cuboctahedra, edges with twenty-four equivalent PtSn4Pt8 cuboctahedra, faces with six equivalent SnPt12 cuboctahedra, and faces with twelve equivalent PtSn4Pt8 cuboctahedra.
DOI: 10.17188/1196207
title: Materials Data on YbIn5Co by Materials Project

description: YbCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve In atoms to form a mixture of face and corner-sharing YbIn12 cuboctahedra. There are four shorter (3.25 Å) and eight longer (3.28 Å) Yb–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.72 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.91–3.28 Å. In the second In site, In is bonded in a distorted square co-planar geometry to four equivalent Yb and eight equivalent In atoms.
DOI: 10.17188/1196208
title: Materials Data on Ce2S3 by Materials Project

description: Ce2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted edge-sharing CeS7 pentagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.82–2.99 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.18 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 square pyramids. In the second S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.
DOI: 10.17188/1196209
title: Materials Data on CeIn5Ir by Materials Project

description: CeIrIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with four equivalent CeIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra. There are eight shorter (3.29 Å) and four longer (3.34 Å) Ce–In bond lengths. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.79 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Ir, and two equivalent In atoms. Both In–In bond lengths are 3.29 Å. In the second In site, In is bonded to four equivalent Ce and eight equivalent In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra.
DOI: 10.17188/1196210
title: Materials Data on Eu(BIr)2 by Materials Project

description: Eu(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Eu is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.08 Å) and four longer (3.34 Å) Eu–Ir bond lengths. There are two shorter (3.04 Å) and four longer (3.16 Å) Eu–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.17 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Eu and four equivalent Ir atoms.
DOI: 10.17188/1196211
title: Materials Data on CuTeO3 by Materials Project

description: CuTeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.06 Å) Cu–O bond lengths. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom.
DOI: 10.17188/1196212
title: Materials Data on Ho3TlC by Materials Project

description: Ho3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Ho3Tl framework. In the Ho3Tl framework, Ho is bonded in a linear geometry to two equivalent Tl atoms. Both Ho–Tl bond lengths are 2.79 Å. Tl is bonded to six equivalent Ho atoms to form corner-sharing TlHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1196213
title: Materials Data on TmMgIn by Materials Project

description: MgTmIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four In atoms to form a mixture of distorted edge and corner-sharing MgIn4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.95 Å) Mg–In bond lengths. Tm is bonded in a 5-coordinate geometry to five In atoms. There are four shorter (3.21 Å) and one longer (3.25 Å) Tm–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms. In the second In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms.
DOI: 10.17188/1196214
title: Materials Data on CeOs2 by Materials Project

description: CeOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. All Ce–Os bond lengths are 3.16 Å. Os+1.50- is bonded to six equivalent Ce3+ and six equivalent Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsCe6Os6 cuboctahedra. All Os–Os bond lengths are 2.70 Å.
DOI: 10.17188/1196215
title: Materials Data on NaNdTiO4 by Materials Project

description: NaNdTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are one shorter (2.33 Å) and four longer (2.66 Å) Na–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.71 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1196216
title: Materials Data on K3Cu2F7 by Materials Project

description: K3Cu2F7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.90 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.89 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with five equivalent CuF6 octahedra and faces with four equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–F bond distances ranging from 2.03–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four K1+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with sixteen FK4Cu2 octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°.