Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “F”

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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb4Au(Xe2F11)2 by Materials Project

Xe4Au(Sb2F11)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and two Xe4Au clusters. In two of the Sb2F11 clusters, 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 31°. There are a spread of Sb–F bond distances ranging from 1.90–2.10 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 31°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 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 bent 150 degrees geometry to two Sb 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 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. In two of the Sb2F11 clusters, 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 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.12 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 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.05 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 single-bond geometry to one Sb atom. 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 bent 150 degrees geometry to two Sb atoms. In each Xe4Au cluster, there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.81 Å. In the second Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.81 Å. In the third Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. In the fourth Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. Au is bonded in a 5-coordinate geometry to four Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb5F8 by Materials Project

Pb5F8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.60 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Pb–F bond lengths. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.43–2.56 Å. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.59 Å. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.33–2.72 Å. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.65 Å. In the seventh Pb site, Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.63 Å. In the eighth Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.72 Å. In the ninth Pb site, Pb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.77 Å. In the tenth Pb site, Pb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.70 Å. There are sixteen inequivalent F sites. In the first F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F site, F is bonded in a trigonal non-coplanar geometry to three Pb atoms. In the seventh F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the eighth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the tenth F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the eleventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Pb atoms. In the twelfth F site, F is bonded to four Pb atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the thirteenth F site, F is bonded in a distorted water-like geometry to two Pb atoms. In the fourteenth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifteenth F site, F is bonded in a bent 120 degrees geometry to two Pb atoms. In the sixteenth F site, F is bonded to four Pb atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2XeF10 by Materials Project

XeCr2F10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one XeCr2F10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.18 Å) Xe–F bond lengths. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Cr–F bond distances ranging from 1.75–1.98 Å. In the second Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of Cr–F bond distances ranging from 1.74–2.08 Å. In the third Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Cr–F bond distances ranging from 1.76–2.08 Å. In the fourth Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Cr–F bond distances ranging from 1.75–2.02 Å. There are twenty 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 distorted bent 150 degrees geometry to one Xe and one Cr atom. In the third F site, F is bonded in a single-bond geometry to one Cr atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the sixth F site, F is bonded in a single-bond geometry to one Cr atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the eighth F site, F is bonded in a single-bond geometry to one Cr atom. In the ninth F site, F is bonded in a single-bond geometry to one Cr atom. In the tenth F site, F is bonded in a single-bond geometry to one Cr atom. In the eleventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Cr atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the fifteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the sixteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Cr atom. In the eighteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the nineteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the twentieth F site, F is bonded in a single-bond geometry to one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2B12HF12 by Materials Project

Cs2B12HF12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.49 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to two equivalent H and seven F atoms. There are one shorter (3.23 Å) and one longer (3.41 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.17–3.60 Å. There are twelve inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the second B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the third B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the fifth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.41 Å. In the sixth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the seventh B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the eighth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the ninth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the tenth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the eleventh B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.41 Å. In the twelfth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. H is bonded in a distorted bent 120 degrees geometry to two equivalent Cs atoms. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the second F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the third F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the fourth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the fifth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the sixth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the seventh F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the eighth F site, F is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the ninth F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the tenth F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the eleventh F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the twelfth F site, F is bonded in a single-bond geometry to one Cs and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2As6Xe5F46 by Materials Project

Xe5Nd2As6F46 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Xe5Nd2As6F46 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.15 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.15 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Nd is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.46 Å. There are three inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.85 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. In the third As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.84 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As 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 distorted linear geometry to one Nd and one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Nd and one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a linear geometry to one Xe and one Nd atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a linear geometry to one Xe and one Nd atom. In the sixteenth F site, F is bonded in a linear geometry to one Xe and one Nd atom. In the seventeenth F site, F is bonded in a distorted bent 150 degrees geometry to one Nd and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3S2XeN(O2F9)2 by Materials Project

XeSb3NS2(O2F9)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeSb3NS2(O2F9)2 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.13 Å. The Xe–F bond length is 2.44 Å. There are three 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 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.10 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 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.15 Å. In the third Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. N is bonded in a trigonal planar geometry to one Xe and two S atoms. There is one shorter (1.69 Å) and one longer (1.73 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded to one N, two O, and one F atom to form distorted corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.58 Å. In the second S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. There is one shorter (1.42 Å) and one longer (1.43 Å) S–O bond length. The S–F bond length is 1.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. There are eighteen 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. 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 bent 150 degrees geometry to two Sb atoms. In the ninth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. 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. In the twelfth F site, F is bonded in a single-bond geometry to one S atom. In the thirteenth F site, F is bonded in a single-bond geometry to one S atom. In the fourteenth F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlPbOF8 by Materials Project

Ca2AlPbOF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to one O and seven F atoms. The Ca–O bond length is 2.48 Å. There are a spread of Ca–F bond distances ranging from 2.28–2.57 Å. In the third Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.29–2.69 Å. In the fourth Ca site, Ca is bonded in a distorted body-centered cubic geometry to one O and seven F atoms. The Ca–O bond length is 2.50 Å. There are a spread of Ca–F bond distances ranging from 2.33–2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form AlF6 octahedra that share corners with three equivalent PbO2F3 square pyramids. There are a spread of Al–F bond distances ranging from 1.81–1.84 Å. In the second Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PbO2F3 square pyramid. The Al–O bond length is 1.92 Å. There are a spread of Al–F bond distances ranging from 1.82–1.90 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to two O and three F atoms to form PbO2F3 square pyramids that share corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are one shorter (1.98 Å) and one longer (2.02 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.22–2.43 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to one O and four F atoms. The Pb–O bond length is 2.60 Å. There are a spread of Pb–F bond distances ranging from 2.31–2.56 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Pb atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and two Pb atoms. There are sixteen inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F site, F is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the fifth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the sixth F site, F is bonded in a 2-coordinate geometry to two Ca and one Al atom. In the seventh F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the thirteenth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the fourteenth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the fifteenth F site, F is bonded in a trigonal planar geometry to two Ca and one Pb atom. In the sixteenth F site, F is bonded in a 1-coordinate geometry to one Al and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAs2(XeF9)2 by Materials Project

MgAs2(XeF9)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgAs2(XeF9)2 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.13 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Xe–F bond distances ranging from 1.99–2.15 Å. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with four AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Mg–F bond distances ranging from 1.98–2.05 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As 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 bent 150 degrees geometry to one Xe and one Mg 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 single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a linear geometry to one Xe and one Mg atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eighteenth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2As4Xe5F34 by Materials Project

Xe5Ca2As4F34 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.84 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.82 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the sixth F site, F is bonded in a linear geometry to one Ca and one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the ninth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Ca and one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt4(O3F8)3 by Materials Project

(PtF6)2PtOF6PtO3F5(O2)2OF crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hypofluorous acid molecule, two oxygen molecules, two PtF6 clusters, one PtO3F5 cluster, and one PtOF6 cluster. In each PtF6 cluster, Pt is bonded in an octahedral geometry to six F atoms. There are a spread of Pt–F bond distances ranging from 1.90–1.93 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pt atom. In the second F site, F is bonded in a single-bond geometry to one Pt atom. In the third F site, F is bonded in a single-bond geometry to one Pt atom. In the fourth F site, F is bonded in a single-bond geometry to one Pt atom. In the fifth F site, F is bonded in a single-bond geometry to one Pt atom. In the sixth F site, F is bonded in a single-bond geometry to one Pt atom. In the PtO3F5 cluster, Pt is bonded in an octahedral geometry to one O and five F atoms. The Pt–O bond length is 2.16 Å. There are a spread of Pt–F bond distances ranging from 1.91–2.17 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.42 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the second F site, F is bonded in a single-bond geometry to one Pt atom. In the third F site, F is bonded in a single-bond geometry to one Pt atom. In the fourth F site, F is bonded in a single-bond geometry to one Pt atom. In the fifth F site, F is bonded in a single-bond geometry to one Pt atom. In the PtOF6 cluster, Pt is bonded in an octahedral geometry to six F atoms. There are a spread of Pt–F bond distances ranging from 1.91–2.25 Å. O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.40 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pt atom. In the second F site, F is bonded in a single-bond geometry to one Pt atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the fourth F site, F is bonded in a single-bond geometry to one Pt atom. In the fifth F site, F is bonded in a single-bond geometry to one Pt atom. In the sixth F site, F is bonded in a single-bond geometry to one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Xe(BrF7)4 by Materials Project

XeCs2Br3F23BrF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four BrF5 clusters and one XeCs2Br3F23 framework. In each BrF5 cluster, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.77–1.84 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a single-bond geometry to one Br atom. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the XeCs2Br3F23 framework, Xe is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 2.08–2.17 Å. Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.32 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.75 Å) and four longer (1.84 Å) Br–F bond length. In the second Br site, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.76–1.85 Å. There are thirteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one Br 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 distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the seventh F site, F is bonded in a single-bond geometry to one Br atom. In the eighth F site, F is bonded in a single-bond geometry to one Br atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. 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 single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Kr3F16 by Materials Project

Kr2F3KrAsF7AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four Kr2F3 clusters, and four KrAsF7 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Kr2F3 cluster, there are two inequivalent Kr sites. In the first Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.09 Å) Kr–F bond length. In the second Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.09 Å) Kr–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Kr atoms. In the second F site, F is bonded in a single-bond geometry to one Kr atom. In the third F site, F is bonded in a single-bond geometry to one Kr atom. In each KrAsF7 cluster, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.09 Å) Kr–F bond length. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–2.01 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Kr atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Kr and one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca13Y6F43 by Materials Project

Ca13Y6F43 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.93 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.57 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.46 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.48 Å. In the fifth Ca site, Ca is bonded in a distorted q6 geometry to nine F atoms. There are six shorter (2.48 Å) and three longer (2.54 Å) Ca–F bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Y–F bond distances ranging from 2.26–2.40 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Y–F bond distances ranging from 2.23–2.48 Å. There are fifteen inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Ca and two Y atoms. In the second F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the third F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fourth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fifth F site, F is bonded in a 3-coordinate geometry to one Ca and two Y atoms. In the sixth F site, F is bonded to four Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the seventh F site, F is bonded to four Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the ninth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the tenth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the eleventh F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the twelfth F site, F is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Y atoms. In the thirteenth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fourteenth F site, F is bonded in a 4-coordinate geometry to two Ca and two equivalent Y atoms. In the fifteenth F site, F is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeOF9 by Materials Project

XeSbOF9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two XeSbOF9 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded to one O and five F atoms to form distorted XeOF5 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.53 Å. In the second Xe site, Xe is bonded in a 6-coordinate geometry to one O and five F atoms. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.56 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. There are eighteen inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb 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 distorted bent 150 degrees geometry to one Xe and 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. 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 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 Xe atom. 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 distorted bent 150 degrees geometry to one Xe and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Xe and one Sb 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 single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSb3XeF17 by Materials Project

XeHgSb3F17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one XeHgSb3F17 sheet oriented in the (0, 0, 1) direction. Xe is bonded in a single-bond geometry to one Hg atom. The Xe–Hg bond length is 2.86 Å. Hg is bonded in a 5-coordinate geometry to one Xe and six F atoms. There are a spread of Hg–F bond distances ranging from 2.36–2.65 Å. There are three 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 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 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 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the second F site, F is bonded in a distorted single-bond geometry to one Hg and 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 120 degrees geometry to one Hg and one Sb atom. 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 bent 150 degrees geometry to two Sb atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl16O15F17 by Materials Project

Tl16O15F17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Tl sites. In the first Tl site, Tl is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Tl–O bond distances ranging from 2.18–2.71 Å. The Tl–F bond length is 2.59 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to two O and six F atoms. There are one shorter (2.16 Å) and one longer (2.19 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.36–2.56 Å. In the third Tl site, Tl is bonded in a distorted body-centered cubic geometry to six O and two F atoms. There are a spread of Tl–O bond distances ranging from 2.27–2.66 Å. There are one shorter (2.44 Å) and one longer (2.72 Å) Tl–F bond lengths. In the fourth Tl site, Tl is bonded in a 4-coordinate geometry to three O and two F atoms. There are two shorter (2.21 Å) and one longer (2.61 Å) Tl–O bond lengths. There are one shorter (2.23 Å) and one longer (2.26 Å) Tl–F bond lengths. In the fifth Tl site, Tl is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.34 Å. There are one shorter (2.42 Å) and one longer (2.53 Å) Tl–F bond lengths. In the sixth Tl site, Tl is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.33 Å. There are a spread of Tl–F bond distances ranging from 2.37–2.54 Å. In the seventh Tl site, Tl is bonded in a distorted body-centered cubic geometry to two O and six F atoms. There are one shorter (2.18 Å) and one longer (2.34 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.32–2.61 Å. In the eighth Tl site, Tl is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.29 Å. There are a spread of Tl–F bond distances ranging from 2.37–2.68 Å. In the ninth Tl site, Tl is bonded in a body-centered cubic geometry to one O and seven F atoms. The Tl–O bond length is 2.16 Å. There are a spread of Tl–F bond distances ranging from 2.20–2.51 Å. In the tenth Tl site, Tl is bonded in a 6-coordinate geometry to three O and three F atoms. There are one shorter (2.21 Å) and two longer (2.26 Å) Tl–O bond lengths. There are two shorter (2.30 Å) and one longer (2.42 Å) Tl–F bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to four Tl atoms. In the second O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, edges with two equivalent OTl4 tetrahedra, and edges with two equivalent FTl4 tetrahedra. In the third O site, O is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fourth O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the fifth O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with two equivalent FTl4 tetrahedra, corners with five OTl4 tetrahedra, edges with two FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. In the seventh O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with four FTl4 tetrahedra, corners with five OTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the eighth O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share corners with five OTl4 tetrahedra, corners with six FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the ninth O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share corners with five FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one OTl4 tetrahedra, and edges with two equivalent FTl4 tetrahedra. There are eleven inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the second F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share corners with five OTl4 tetrahedra and corners with six FTl4 tetrahedra. In the third F site, F is bonded in a distorted water-like geometry to two Tl atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the fifth F site, F is bonded to four Tl atoms to form FTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one OTl4 tetrahedra, and an edgeedge with one FTl4 tetrahedra. In the sixth F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one FTl4 tetrahedra, and edges with two OTl4 tetrahedra. In the seventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. In the eighth F site, F is bonded in a 4-coordinate geometry to four Tl atoms. In the ninth F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, edges with two FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the tenth F site, F is bonded in a 2-coordinate geometry to two Tl atoms. In the eleventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbF4 by Materials Project

SbF4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbF4 ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.89–2.01 Å. In the third Sb site, Sb is bonded in a 5-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.52 Å. In the fourth Sb site, Sb is bonded to six F atoms to form distorted corner-sharing SbF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Sb–F bond distances ranging from 1.91–2.42 Å. There are sixteen 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 bent 150 degrees geometry to two Sb atoms. 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 bent 150 degrees geometry to two Sb 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 single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. 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 distorted single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Sb5O2F31 by Materials Project

Cd2Sb5F31O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one Cd2Sb5F31 sheet oriented in the (0, 0, 1) direction. In the Cd2Sb5F31 sheet, Cd is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.58 Å. There are three 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 1.90–1.94 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are sixteen 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 bent 150 degrees geometry to one Cd and 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. In the sixth F site, F is bonded in a linear geometry to two equivalent Cd atoms. In the seventh F site, F is bonded in a distorted linear geometry to one Cd and 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 distorted bent 150 degrees geometry to one Cd and one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cd and one Sb 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 single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom.

36 MATERIALS SCIENCE↗