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At least 145 records · Page 8
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DOE OSTI2020

Materials Data on Sn9(O2F5)2 by Materials Project

(Sn9O4F9)2F2 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of two hydrofluoric acid molecules and one Sn9O4F9 sheet oriented in the (0, 0, 1) direction. In the Sn9O4F9 sheet, there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to one O2- and two F1- atoms. The Sn–O bond length is 2.15 Å. There are one shorter (2.13 Å) and one longer (2.26 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to three equivalent O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.24–2.28 Å. The Sn–F bond length is 2.57 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are one shorter (2.03 Å) and four longer (2.67 Å) Sn–F bond lengths. O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted water-like geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3F by Materials Project

(Si)6F2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Si framework. In the Si framework, there are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four equivalent Si atoms. All Si–Si bond lengths are 2.59 Å. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3F by Materials Project

(Hg)6F2 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydrofluoric acid molecule and three mercury molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3F by Materials Project

(Hg)6F2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Hg framework. In the Hg framework, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OF3 by Materials Project

OF3OFF2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two hydrofluoric acid molecules, one hypofluorous acid molecule, and one OF3 cluster. In the OF3 cluster, O is bonded in a water-like geometry to three F atoms. There are a spread of O–F bond distances ranging from 1.42–2.00 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one O atom. In the second F site, F is bonded in a single-bond geometry to one O atom. In the third F site, F is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3F by Materials Project

(Tl)6F2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two hydrofluoric acid molecules; two thallium molecules; and two Tl sheets oriented in the (0, 0, 1) direction. In each Tl sheet, Tl is bonded in a 4-coordinate geometry to four equivalent Tl atoms. All Tl–Tl bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3F by Materials Project

(Hg)6F2 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two hydrofluoric acid molecules and six mercury molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SCl6F by Materials Project

(Rb2SCl6)2F2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Rb2SCl6 framework. In the Rb2SCl6 framework, Rb is bonded to twelve equivalent Cl atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Rb–Cl bond lengths are 3.56 Å. S is bonded to six equivalent Cl atoms to form SCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All S–Cl bond lengths are 2.30 Å. Cl is bonded to four equivalent Rb and one S atom to form a mixture of distorted face, edge, and corner-sharing ClRb4S square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SCl6F by Materials Project

(Cs2SCl6)2F2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Cs2SCl6 framework. In the Cs2SCl6 framework, Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Cs–Cl bond lengths are 3.66 Å. S is bonded to six equivalent Cl atoms to form SCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All S–Cl bond lengths are 2.31 Å. Cl is bonded to four equivalent Cs and one S atom to form a mixture of distorted face, edge, and corner-sharing ClCs4S square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cu2H18N7F2 by Materials Project

(Cu(NH3)2)2(Cu(NH3)3)2N2(NH3)2(F2)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, eight hydrofluoric acid molecules, four Cu(NH3)2 clusters, and four Cu(NH3)3 clusters. In two of the Cu(NH3)2 clusters, Cu+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. All N–H bond lengths are 1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In two of the Cu(NH3)2 clusters, Cu+2.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. All N–H bond lengths are 1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each Cu(NH3)3 cluster, Cu+2.50+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are two shorter (1.94 Å) and one longer (2.14 Å) Cu–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to one Cu+2.50+ and three H1+ atoms to form distorted corner-sharing NCuH3 tetrahedra. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu+2.50+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HXe2F15 by Materials Project

(XeF6)4(HF2)2F2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, four hydrogen fluoride hydrogen fluoride molecules, and four XeF6 clusters. In each XeF6 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.51 Å. In the second Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.48 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbF6 by Materials Project

SbF6 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules and four Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.04 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.14 Å. There are eleven 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 bent 150 degrees geometry to two Sb atoms. In the fifth F site, F is bonded in a single-bond geometry to 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. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SbH5(OF3)2 by Materials Project

H2(H2O)2(H5O2)2(SbH2OF4)2(SbF4)2(F2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, one hydrogen molecule, one water molecule, one H5O2 cluster, one SbF4 cluster, and one SbH2OF4 cluster. In the H5O2 cluster, there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.66 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.66 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.38 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.88 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the SbF4 cluster, Sb5+ is bonded in a 6-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 2.09–2.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom. In the SbH2OF4 cluster, Sb5+ is bonded in a distorted octahedral geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 2.09–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.28 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.96 Å. O2- is bonded in a 1-coordinate geometry to two H1+ and one F1- atom. The O–F bond length is 2.08 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and one O2- atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SbHSF10 by Materials Project

SbF6HFSF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, four SF3 clusters, and four SbF6 clusters. In each SF3 cluster, S6+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) S–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sb2F13 by Materials Project

(SbF5)4(F2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrofluoric acid molecule, one hydrogen fluoride hydrogen fluoride molecule, and two SbF5 clusters. In each SbF5 cluster, Sb is bonded in a 4-coordinate geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.55–2.59 Å. There are five 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 Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Tb2F15 by Materials Project

(TbF7)4F2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrofluoric acid molecules and four TbF7 ribbons oriented in the (0, 0, 1) direction. In each TbF7 ribbon, there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted hexagonal bipyramidal geometry to eight F atoms. There are a spread of Tb–F bond distances ranging from 2.22–2.33 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Tb–F bond distances ranging from 2.20–2.46 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Tb atom. In the second F site, F is bonded in a single-bond geometry to one Tb atom. In the third F site, F is bonded in a linear geometry to two Tb atoms. In the fourth F site, F is bonded in a single-bond geometry to one Tb atom. In the fifth F site, F is bonded in a single-bond geometry to one Tb atom. In the sixth F site, F is bonded in a single-bond geometry to one Tb atom. In the seventh F site, F is bonded in a single-bond geometry to one Tb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(NF2)3 by Materials Project

(ScNF5)2(N2)2F2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one hydrofluoric acid molecule, and one ScNF5 cluster. In the ScNF5 cluster, Sc3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Sc–F bond distances ranging from 1.15–2.64 Å. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.37 Å) and one longer (1.56 Å) N–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Sc3+ and one F1- atom. The F–F bond length is 1.75 Å. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one N1+ and one F1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3F by Materials Project

(Ag)6F2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrofluoric acid molecules and six silver molecules.

36 MATERIALS SCIENCE↗