cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695108
title: Materials Data on Zr3TiMn8 by Materials Project

description: Zr3TiMn8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Mn atoms. The Zr–Zr bond length is 3.09 Å. All Zr–Ti bond lengths are 2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.84–2.88 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.01 Å. There are a spread of Zr–Mn bond distances ranging from 2.86–2.94 Å. In the third Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Ti, and twelve Mn atoms. The Zr–Ti bond length is 3.00 Å. There are nine shorter (2.87 Å) and three longer (2.97 Å) Zr–Mn bond lengths. Ti is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Ti–Mn bond distances ranging from 2.85–2.88 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, three equivalent Ti, and six Mn atoms to form MnZr3Ti3Mn6 cuboctahedra that share corners with twelve MnZr4Ti2Mn6 cuboctahedra, edges with six equivalent MnZr3Ti3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Ti2Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Ti3Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the third Mn site, Mn is bonded to four Zr, two equivalent Ti, and six Mn atoms to form MnZr4Ti2Mn6 cuboctahedra that share corners with eighteen MnZr3Ti3Mn6 cuboctahedra, edges with six MnZr5TiMn6 cuboctahedra, and faces with eighteen MnZr3Ti3Mn6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.47 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to five Zr, one Ti, and six Mn atoms to form MnZr5TiMn6 cuboctahedra that share corners with eighteen MnZr3Ti3Mn6 cuboctahedra, edges with six MnZr5TiMn6 cuboctahedra, and faces with eighteen MnZr3Ti3Mn6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Mn–Mn bond lengths.
DOI: 10.17188/1695109
title: Materials Data on TiCu3O4 by Materials Project

description: Cu3TiO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. There are four shorter (1.97 Å) and two longer (2.04 Å) Ti–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.33 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted OTiCu3 tetrahedra that share corners with six equivalent OTiCu3 tetrahedra, corners with four equivalent OTi2Cu2 trigonal pyramids, an edgeedge with one OTiCu3 tetrahedra, and edges with two equivalent OTi2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ti4+ and two Cu+1.33+ atoms to form distorted OTi2Cu2 trigonal pyramids that share corners with four equivalent OTiCu3 tetrahedra, corners with six equivalent OTi2Cu2 trigonal pyramids, edges with two equivalent OTiCu3 tetrahedra, and an edgeedge with one OTi2Cu2 trigonal pyramid.
DOI: 10.17188/1695110
title: Materials Data on Cs2PrAgI6 by Materials Project

description: Cs2PrAgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent PrI6 octahedra, and faces with four equivalent AgI6 octahedra. All Cs–I bond lengths are 4.38 Å. Pr3+ is bonded to six equivalent I1- atoms to form PrI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–I bond lengths are 3.13 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent PrI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.06 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Pr3+, and one Ag1+ atom.
DOI: 10.17188/1695111
title: Materials Data on BaC4(O2F3)2 by Materials Project

description: BaC3O4F3CF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen fluoroform molecules and one BaC3O4F3 framework. In the BaC3O4F3 framework, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. The Ba–F bond length is 3.11 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom.
DOI: 10.17188/1695112
title: Materials Data on Mn8O13F3 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: 10.17188/1695113
title: Materials Data on NdSb2 by Materials Project

description: NdSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Nd–Sb bond distances ranging from 3.21–3.47 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.84 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+1.50- atoms. There are two shorter (3.11 Å) and two longer (3.15 Å) Sb–Sb bond lengths.
DOI: 10.17188/1695114
title: Materials Data on CdHCl3 by Materials Project

description: (CdCl3)2H2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydrogen molecule and one CdCl3 framework. In the CdCl3 framework, Cd2+ is bonded to six equivalent Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Cl bond lengths are 2.61 Å. Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1695115
title: Materials Data on Mg5Sb by Materials Project

description: Mg5Sb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Sb atoms. All Mg–Mg bond lengths are 3.13 Å. Both Mg–Sb bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sb atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with nine equivalent MgMg9Sb3 cuboctahedra, corners with nine equivalent SbMg12 cuboctahedra, edges with six equivalent MgMg9Sb3 cuboctahedra, faces with three equivalent SbMg12 cuboctahedra, and faces with five equivalent MgMg9Sb3 cuboctahedra. All Mg–Mg bond lengths are 3.29 Å. All Mg–Sb bond lengths are 3.29 Å. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, faces with two equivalent SbMg12 cuboctahedra, and faces with six equivalent MgMg9Sb3 cuboctahedra.
DOI: 10.17188/1695116
title: Materials Data on Mg3Co2O7 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: 10.17188/1695118
title: Materials Data on OsAu3 by Materials Project

description: OsAu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Os2- is bonded to twelve Au+0.67+ atoms to form a mixture of edge, corner, and face-sharing OsAu12 cuboctahedra. There are eight shorter (2.86 Å) and four longer (2.96 Å) Os–Au bond lengths. There are two inequivalent Au+0.67+ sites. In the first Au+0.67+ site, Au+0.67+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms. In the second Au+0.67+ site, Au+0.67+ is bonded in a distorted square co-planar geometry to four equivalent Os2- atoms.
DOI: 10.17188/1695119
title: Materials Data on Ca2PtAu by Materials Project

description: Ca2PtAu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Au atoms. All Ca–Pt bond lengths are 3.09 Å. There are one shorter (3.05 Å) and two longer (3.13 Å) Ca–Au bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Au atoms. There are one shorter (3.02 Å) and two longer (3.15 Å) Ca–Pt bond lengths. All Ca–Au bond lengths are 3.09 Å. Pt is bonded in a 9-coordinate geometry to seven Ca and two equivalent Au atoms. Both Pt–Au bond lengths are 2.81 Å. Au is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pt atoms.
DOI: 10.17188/1695120
title: Materials Data on ZnS 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: 10.17188/1695121
title: Materials Data on Ca3Mg by Materials Project

description: MgCa3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.69–3.87 Å. There are two shorter (3.63 Å) and two longer (3.80 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.59 Å. Mg is bonded in a 8-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1695123
title: Materials Data on MgSb2F12 by Materials Project

description: MgSb2F12 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one MgSb2F12 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Mg–F bond lengths are 2.42 Å. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to one Mg2+ and 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.
DOI: 10.17188/1695125
title: Materials Data on TiPb3 by Materials Project

description: TiPb3 is beta Cu3Ti-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti is bonded to twelve Pb atoms to form a mixture of corner and face-sharing TiPb12 cuboctahedra. There are a spread of Ti–Pb bond distances ranging from 3.26–3.47 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ti and eight equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.18–3.51 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ti and eight Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.17–3.51 Å.
DOI: 10.17188/1695126
title: Materials Data on Ga(FeO2)2 by Materials Project

description: Ga(FeO2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.16 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent FeO6 octahedra. All Ga–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe+2.50+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1695127
title: Materials Data on K3SO4F by Materials Project

description: K3SO4F crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form distorted KO4F2 pentagonal pyramids that share corners with two equivalent KO4F2 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and edges with eight equivalent KO4F2 pentagonal pyramids. All K–O bond lengths are 2.78 Å. Both K–F bond lengths are 2.73 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with twelve equivalent KO4F2 pentagonal pyramids. All S–O bond lengths are 1.50 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent K1+ and one S6+ atom. F1- is bonded to six equivalent K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1695129
title: Materials Data on LiVFeO4 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: 10.17188/1695130
title: Materials Data on Li5FeS4 by Materials Project

description: Li5FeS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.36–2.48 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.36–2.49 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.52 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.49 Å) and two longer (2.70 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom.
DOI: 10.17188/1695131
title: Materials Data on TlCo(BrN)6 by Materials Project

description: TlCo(NBr)6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ramor molecules and four Co(NBr)6 clusters. In each Co(NBr)6 cluster, Co3+ is bonded in an octahedral geometry to six equivalent N+1.67- atoms. All Co–N bond lengths are 1.90 Å. N+1.67- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Br1+ atom. The N–Br bond length is 1.85 Å. Br1+ is bonded in a single-bond geometry to one N+1.67- atom.
DOI: 10.17188/1695132
title: Materials Data on Mn2Ni6Te3PbO18 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: 10.17188/1695133
title: Materials Data on CaAl2Si4O15 by Materials Project

description: CaAl2Si4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.80 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.80 Å) Al–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the fourteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1695134
title: Materials Data on Ti2MoAu by Materials Project

description: Ti2MoAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoAu ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Au atom. The Ti–Mo bond length is 2.21 Å. The Ti–Au bond length is 2.68 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Au is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1695135
title: Materials Data on TiOF5 by Materials Project

description: TiOF5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four TiOF5 ribbons oriented in the (0, 1, 0) direction. Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ti–F bond distances ranging from 1.77–2.04 Å. O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Ti atoms. In the third F site, F is bonded in a single-bond geometry to one Ti atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Ti and one O atom. In the fifth F site, F is bonded in a single-bond geometry to one Ti atom.