Materials Data on F2 by Materials Project
F2 crystallizes in the cubic Pm-3n space group. The structure is zero-dimensional and consists of eight hydrofluoric acid molecules. F is bonded in a 1-coordinate geometry to atoms.
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Materials Data on H4NF by Materials Project
NH4F is Iron carbide-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of two ammonium molecules and two hydrofluoric acid molecules.
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Materials Data on Na3SO4F by Materials Project
Na3SO4F crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three hydrofluoric acid molecules and one Na3SO4 framework. In the Na3SO4 framework, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.37 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form a mixture of corner and edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form a mixture of corner and edge-sharing ONa3S trigonal pyramids.
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Materials Data on H24OsC8(NF3)2 by Materials Project
FFOs((CH3)4NF)2F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one difluoroosmium molecule, two hydrofluoric acid molecules, and two (CH3)4NF clusters. In each (CH3)4NF cluster, there are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a 1-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.83–1.70 Å. In the second C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.82–1.66 Å. In the third C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.12 Å. There are a spread of C–H bond distances ranging from 1.12–1.72 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted single-bond geometry to one N3- and three H1+ atoms. The C–N bond length is 1.55 Å. There are a spread of C–H bond distances ranging from 0.80–1.75 Å. N3- is bonded in a 2-coordinate geometry to two C+1.25- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one C+1.25- and one F1- atom. The H–F bond length is 1.44 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fifth H1+ site, H1+ is bonded in a water-like geometry to two C+1.25- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the twelfth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two C+1.25- atoms. F1- is bonded in a single-bond geometry to one H1+ atom.
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Materials Data on SbH12C4NF4 by Materials Project
CH3C3NH8SbF3HF crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four antimony trifluoride molecules, four hydrofluoric acid molecules, four methane molecules, and four trimethylamine molecules.
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Materials Data on KCa4Si8H16O28F by Materials Project
(KCa4Si8(H4O7)4)2F2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two hydrofluoric acid molecules and one KCa4Si8(H4O7)4 framework. In the KCa4Si8(H4O7)4 framework, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.64 Å. Ca2+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Ca–H bond lengths are 2.36 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. Si4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–2.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. The H–H bond length is 0.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Si4+, and one H1+ atom.
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Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project
MgH4S4(NO4)2(CHF3)2(CF2)2(H2O)4(HF)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrofluoric acid molecules, four hydrogen peroxide molecules, eight water molecules, and two MgH4S4(NO4)2 clusters. In each MgH4S4(NO4)2 cluster, Mg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.91 Å. N5+ is bonded in a distorted trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.09 Å. The N–S bond length is 1.69 Å. The N–O bond length is 1.24 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.34 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.57 Å. In the second S site, S is bonded in a 2-coordinate geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two S atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
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Materials Data on HF by Materials Project
HF is alpha carbon monoxide-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.95 Å. F1- is bonded in a single-bond geometry to one H1+ atom.
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Materials Data on SbH7F11 by Materials Project
(SbH7F10)2SbH3F8Sb2H12F21(HF)6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of six hydrofluoric acid molecules; one SbH3F8 cluster; one SbH7F10 cluster; and one Sb2H12F21 ribbon oriented in the (1, 0, 0) direction. In the SbH3F8 cluster, Sb is bonded in a trigonal bipyramidal geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.87–1.93 Å. There are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.65 Å) H–F bond length. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.50 Å) H–F bond length. There are eight 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 H 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 distorted bent 120 degrees geometry to two H atoms. 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 distorted bent 150 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the SbH7F10 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.44 Å. In the second Sb site, Sb is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.02 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.40 Å) H–F bond length. In the second H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.51 Å) H–F bond length. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. In the fourth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.00 Å) and one longer (1.39 Å) H–F bond length. In the fifth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.56 Å) H–F bond length. In the sixth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the seventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. In the eighth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.53 Å) H–F bond length. In the ninth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.03 Å) and one longer (1.34 Å) H–F bond length. In the tenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.00 Å) and one longer (1.40 Å) H–F bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.49 Å) H–F bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.55 Å) H–F bond length. In the thirteenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.47 Å) H–F bond length. In the fourteenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the second F site, F is bonded in a single-bond geometry to one H atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one H atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a water-like geometry to two H atoms. In the ninth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the tenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a distorted water-like geometry to two H atoms. In the twelfth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the sixteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one H atom. In the nineteenth F site, F is bonded in a distorted L-shaped geometry to two H atoms. In the twentieth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the Sb2H12F21 ribbon, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.42 Å. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.46 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.47 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 0.98 Å. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.45 Å) H–F bond length. In the fourth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.46 Å) H–F bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. In the sixth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.10 Å) and one longer (1.20 Å) H–F bond length. In the seventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.03 Å) and one longer (1.33 Å) H–F bond length. In the eighth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.50 Å) H–F bond length. In the ninth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.42 Å) H–F bond length. In the tenth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the eleventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. In the twelfth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.11 Å) and one longer (1.20 Å) H–F bond length. There are twenty-one 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 H atom. In the third F site, F is bonded in a bent 120 degrees geometry to two H atoms. 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 distorted bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the ninth F site, F is bonded in a water-like geometry to two H atoms. In the tenth F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the twelfth F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the thirteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Sb and one H atom. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the twentieth F site, F is bonded in a water-like geometry to two H atoms. In the twenty-first F site, F is bonded in a single-bond geometry to one Sb atom.
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Materials Data on K7Th6F31 by Materials Project
K7Th6F31 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three hydrofluoric acid molecules and one K7Th6F30 framework. In the K7Th6F30 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.83 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. All K–F bond lengths are 2.79 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.26–2.42 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.45 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the fourth F1- site, F1- is bonded to two equivalent K1+ and two Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the fifth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the sixth F1- site, F1- is bonded to two equivalent K1+ and two Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the ninth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form distorted FK3Th tetrahedra that share corners with ten FK2Th2 tetrahedra and edges with five FK3Th tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms.
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Materials Data on RbAl6H20N5F24 by Materials Project
RbAl4H2F15Al2NH5F8(NH)2(NH4)2H2HF crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two ammonia molecules; two ammonium molecules; one hydrofluoric acid molecule; one hydrogen molecule; one Al2NH5F8 sheet oriented in the (0, 0, 1) direction; and one RbAl4H2F15 sheet oriented in the (0, 0, 1) direction. In the Al2NH5F8 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.70–1.97 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.70–2.03 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are five 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 2-coordinate geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.44 Å) H–F bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the RbAl4H2F15 sheet, Rb1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Rb–F bond distances ranging from 2.67–2.82 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Al–F bond distances ranging from 1.70–1.98 Å. In the second Al3+ site, Al3+ is bonded in a distorted octahedral geometry to one H1+ and five F1- atoms. The Al–H bond length is 1.56 Å. There are a spread of Al–F bond distances ranging from 1.76–2.19 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Al–F bond distances ranging from 1.71–1.94 Å. In the fourth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.67–2.38 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.11 Å) and one longer (1.16 Å) H–F bond length. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to two Al3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Rb1+, one Al3+, and one H1+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Al3+, and one H1+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms.
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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 ammonia molecule, one hydrofluoric acid molecule, two hydrogen molecules, one monofluoroamine molecule, and one TiNH3F5 cluster. In the TiNH3F5 cluster, Ti4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Ti–N bond length is 1.69 Å. There are a spread of Ti–F bond distances ranging from 1.85–1.96 Å. N3- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. 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 linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. There are five 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 distorted single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ti4+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.
36 MATERIALS SCIENCE↗
Materials Data on RbAl6H20N5F24 by Materials Project
RbAl2HF9Al2HF8Al2HF6(NH)2(NH4)3H2HF crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two ammonia molecules; three ammonium molecules; one hydrofluoric acid molecule; one hydrogen molecule; one Al2HF6 sheet oriented in the (0, 0, 1) direction; one Al2HF8 sheet oriented in the (0, 0, 1) direction; and one RbAl2HF9 sheet oriented in the (0, 0, 1) direction. In the Al2HF6 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Al–F bond distances ranging from 1.67–1.89 Å. In the second Al3+ site, Al3+ is bonded in a distorted octahedral geometry to one H1+ and five F1- atoms. The Al–H bond length is 1.56 Å. There are a spread of Al–F bond distances ranging from 1.77–2.25 Å. H1+ is bonded in a single-bond geometry to one Al3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the Al2HF8 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Al–F bond distances ranging from 1.71–2.02 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Al–F bond distances ranging from 1.70–2.01 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the RbAl2HF9 sheet, Rb1+ is bonded in a 1-coordinate geometry to one F1- atom. The Rb–F bond length is 2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Al–F bond distances ranging from 1.72–1.98 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Al–F bond distances ranging from 1.72–1.89 Å. H1+ is bonded in a linear geometry to two F1- atoms. Both H–F bond lengths are 1.13 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on KH8O4F by Materials Project
(K(H2O)4)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrofluoric acid molecules and one K(H2O)4 sheet oriented in the (0, 0, 1) direction. In the K(H2O)4 sheet, K1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of K–O bond distances ranging from 2.76–2.82 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on HNF2 by Materials Project
NF2H is alpha oxygen-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules and four monofluoroamine molecules.
36 MATERIALS SCIENCE↗
Materials Data on AlH12(OF)5 by Materials Project
(H2)2Al2H13(O3F4)2H2O2H3O2(HF)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two hydrofluoric acid molecules; two hydrogen molecules; two water molecules; one water water molecule; and one Al2H13(O3F4)2 ribbon oriented in the (1, 0, 0) direction. In the Al2H13(O3F4)2 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing AlOF4 trigonal bipyramids. The Al–O bond length is 1.85 Å. There are a spread of Al–F bond distances ranging from 1.69–1.90 Å. In the second Al3+ site, Al3+ is bonded to one O2- and four F1- atoms to form corner-sharing AlOF4 trigonal bipyramids. The Al–O bond length is 1.86 Å. There are a spread of Al–F bond distances ranging from 1.69–1.86 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.10 Å. The H–F bond length is 1.29 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.05 Å. The H–F bond length is 1.41 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.25 Å. The H–F bond length is 1.12 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.13 Å. The H–F bond length is 1.25 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on H4NF by Materials Project
NH4F is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of twenty-four ammonium molecules and twenty-four hydrofluoric acid molecules.
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Materials Data on AgH8C4N8F by Materials Project
(AgH8(CN2)4)2F2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrofluoric acid molecules and one AgH8(CN2)4 ribbon oriented in the (1, 0, 0) direction. In the AgH8(CN2)4 ribbon, Ag1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Ag–N bond distances ranging from 2.13–2.87 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Ag1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight 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.
36 MATERIALS SCIENCE↗