Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Hydrofluoric acid”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
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↗