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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↗
DOE OSTI2019

Materials Data on KH6F12 by Materials Project

KH4F10(HF)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrofluoric acid molecules and four KH4F10 clusters. In each KH4F10 cluster, K is bonded in a distorted square co-planar geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.57–3.23 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.11 Å) and one longer (1.18 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to one F atom. The H–F bond length is 0.94 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one K and one H atom. In the second F site, F is bonded in a distorted single-bond geometry to one K and one F atom. The F–F bond length is 1.43 Å. In the third F site, F is bonded in an L-shaped geometry to one K and one F atom. In the fourth F site, F is bonded in a single-bond geometry to one H atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one K and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgF3 by Materials Project

(HgF2)2F2 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 HgF2 framework. In the HgF2 framework, Hg is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Hg–F bond lengths are 2.48 Å. F is bonded to four equivalent Hg atoms to form a mixture of edge and corner-sharing FHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KF5 by Materials Project

(KF4)2F2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one KF4 framework. In the KF4 framework, K is bonded in a 8-coordinate geometry to eight equivalent F atoms. There are four shorter (2.69 Å) and four longer (2.74 Å) K–F bond lengths. F is bonded in a water-like geometry to two equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on ZrN3F7 by Materials Project

(Zr(NF2)3)2F2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Zr(NF2)3 framework. In the Zr(NF2)3 framework, Zr4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Zr–F bond lengths are 2.04 Å. N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.77 Å. F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CdH20N6OF2 by Materials Project

Cd(NH3)6H2OF2 crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of six hydrofluoric acid molecules, three water molecules, and three Cd(NH3)6 clusters. In each Cd(NH3)6 cluster, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.38 Å) and four longer (2.43 Å) Cd–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cd2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cd2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cd2+ 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 NF by Materials Project

N2F2 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of six hydrofluoric acid molecules and three nitrogen molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on TiH12N3F7 by Materials Project

(NH4)3TiF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrofluoric acid molecule, one hydrogen molecule, one monofluoroamine molecule, one FH3 cluster, one NH4F cluster, and one TiNH2F3 cluster. In the FH3 cluster, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two H1+ atoms. There are one shorter (0.84 Å) and one longer (1.15 Å) H–H bond lengths. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one F1- atom. The H–F bond length is 1.17 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. F1- is bonded in a single-bond geometry to one H1+ atom. In the NH4F cluster, N3- is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 0.91–1.22 Å. There are four 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- and one F1- atom. The H–F bond length is 1.63 Å. 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 F1- atom. The H–F bond length is 1.61 Å. F1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the TiNH2F3 cluster, Ti4+ is bonded in a 1-coordinate geometry to one N3- and two F1- atoms. The Ti–N bond length is 1.44 Å. There is one shorter (1.50 Å) and one longer (2.40 Å) Ti–F bond length. N3- is bonded in a 2-coordinate geometry to one Ti4+, one H1+, and one F1- atom. The N–H bond length is 0.71 Å. The N–F bond length is 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.75 Å) and one longer (1.33 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Ti4+, one N3-, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3B7O13F by Materials Project

(Cr3B7O13)2F2 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of eight hydrofluoric acid molecules and one Cr3B7O13 framework. In the Cr3B7O13 framework, Cr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗