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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsSbF4 by Materials Project

CsSbF4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.24–3.36 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.40 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.97–2.32 Å. In the second Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.98–2.27 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb2F11 by Materials Project

CsSb2F11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.65 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb2F7 by Materials Project

CsSb2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.35 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.27 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb2F7 by Materials Project

CsSb2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.12–3.28 Å. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.70 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sb3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSbF6 by Materials Project

CsSbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent SbF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are six shorter (3.20 Å) and six longer (3.43 Å) Cs–F bond lengths. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SbF6 by Materials Project

Cs3SbF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent SbF6 octahedra. All Cs–F bond lengths are 3.59 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent SbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.21 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SbF5 by Materials Project

Cs2SbF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.64 Å. Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 2.10–2.38 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to five Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb2F7 by Materials Project

CsSb2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.42 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.34 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb4F13 by Materials Project

CsSb4F13 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two CsSb4F13 ribbons oriented in the (0, 0, 1) direction. Cs1+ is bonded in a distorted body-centered cubic geometry to ten F1- atoms. There are eight shorter (3.12 Å) and two longer (3.50 Å) Cs–F bond lengths. Sb3+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.74 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Cs1+, four equivalent Sb3+, and eight equivalent F1- atoms. All F–F bond lengths are 2.78 Å. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Sb3+, and one F1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SbF5 by Materials Project

Cs2SbF5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Cs2SbF5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.96 Å) and one longer (3.12 Å) Cs–F bond lengths. Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are one shorter (2.00 Å) and four longer (2.12 Å) Sb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗