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DOE OSTI2020

Materials Data on SbF5 by Materials Project

SbF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two SbF5 sheets oriented in the (0, 0, 1) direction. Sb5+ is bonded to eight F1- atoms to form a mixture of distorted edge and corner-sharing SbF8 hexagonal bipyramids. There are a spread of Sb–F bond distances ranging from 1.88–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbF5 by Materials Project

SbF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbF5 ribbons oriented in the (0, 0, 1) direction. Sb5+ is bonded to six F1- 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. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on SbF5 by Materials Project

SbF5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one SbF4 cluster and one SbF6 cluster. In the SbF4 cluster, Sb5+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.57–2.01 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the SbF6 cluster, Sb5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 2.07–2.26 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on SbF5 (SG:63) by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbF4 by Materials Project

LiSbF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two SbF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal bipyramidal geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.68 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.65 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.94–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.57 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.53 Å. In the fifteenth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.15 Å. In the sixteenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.04 Å. There are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, 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 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.57 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.30 Å. In the fourth Sb3+ site, 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 1.98–2.21 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.59 Å. In the sixth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share a cornercorner with one LiF4 trigonal pyramid. There are a spread of Sb–F bond distances ranging from 2.03–2.32 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.01–2.44 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.43 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.74 Å. In the tenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.92–2.67 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.14 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.69 Å. In the thirteenth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.72 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.41 Å. In the fifteenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.91–2.62 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.15 Å. There are sixty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and two Sb3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twelfth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Sb3+ atoms. In the thirty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Sb3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Sb3+ atom. In the thirty-ninth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom. In the fortieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Sb3+ atom. In the forty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the forty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the forty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fiftieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-first F1- site, F1- is bonded in a distorted L-shaped geometry to two Li1+ and one Sb3+ atom. In the fifty-second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fifty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixtieth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the sixty-first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SbF5 by Materials Project

K2SbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.15 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.32 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.62–3.03 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.28 Å. In the fifth K1+ site, K1+ is bonded to six F1- atoms to form distorted KF6 pentagonal pyramids that share corners with six SbF5 square pyramids. There are a spread of K–F bond distances ranging from 2.60–2.97 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.58–2.98 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share corners with three equivalent KF6 pentagonal pyramids. There are a spread of Sb–F bond distances ranging from 1.98–2.15 Å. In the second Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share corners with two equivalent KF6 pentagonal pyramids. There are a spread of Sb–F bond distances ranging from 1.99–2.14 Å. In the third Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share a cornercorner with one KF6 pentagonal pyramid. There are a spread of Sb–F bond distances ranging from 1.99–2.14 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded to three K1+ and one Sb3+ atom to form distorted corner-sharing FK3Sb tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K2SbF5 by Materials Project

K2SbF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twenty-two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.71 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.18 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.34 Å. In the fifth 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 2.59–3.37 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.18 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.58–2.75 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.50–2.95 Å. In the ninth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.35 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.03 Å. In the eleventh K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.21 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.34 Å. In the thirteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.17 Å. In the fourteenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.61–2.72 Å. In the fifteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.57–3.00 Å. In the sixteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.09 Å. In the seventeenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.18 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.10 Å. In the nineteenth 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 2.60–3.30 Å. In the twentieth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.54–2.69 Å. In the twenty-first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.16 Å. In the twenty-second K1+ site, K1+ is bonded to six F1- atoms to form distorted KF6 pentagonal pyramids that share corners with six SbF5 square pyramids. There are a spread of K–F bond distances ranging from 2.58–2.95 Å. There are eleven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share a cornercorner with one KF6 pentagonal pyramid. There are a spread of Sb–F bond distances ranging from 1.99–2.15 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.02–2.28 Å. In the third Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.15 Å. In the fourth Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.12 Å. In the fifth Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share corners with three equivalent KF6 pentagonal pyramids. There are a spread of Sb–F bond distances ranging from 1.98–2.12 Å. In the sixth Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.17 Å. In the seventh Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share corners with two equivalent KF6 pentagonal pyramids. There are a spread of Sb–F bond distances ranging from 1.99–2.14 Å. In the eighth Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.13 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.14 Å. In the tenth Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.15 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.14 Å. There are fifty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to four K1+ and one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-first F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and one Sb3+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two K1+ and one Sb3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Sb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and one Sb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-ninth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirtieth F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Sb3+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-third F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-fourth F1- site, F1- is bonded to three K1+ and one Sb3+ atom to form distorted corner-sharing FK3Sb tetrahedra. In the thirty-fifth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Sb3+ atom. In the thirty-ninth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fortieth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Sb3+ atom. In the forty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-eighth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the fiftieth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifty-first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one Sb3+ atom. In the fifty-second F1- site, F1- is bonded in a distorted tetrahedral geometry to three K1+ and one Sb3+ atom. In the fifty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifty-fifth F1- site, F1- is bonded in a linear geometry to one K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K2SbF5 by Materials Project

K2SbF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twenty-two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.77 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.59–2.77 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.73 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.61–2.72 Å. In the sixth K1+ site, K1+ is bonded to six F1- atoms to form distorted KF6 pentagonal pyramids that share corners with six SbF5 square pyramids. There are a spread of K–F bond distances ranging from 2.59–3.03 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.38 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.30 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.30 Å. In the tenth 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 2.62–3.32 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.02 Å. In the twelfth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.83–3.39 Å. In the thirteenth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.41 Å. In the fourteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.12 Å. In the fifteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.12 Å. In the sixteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.19 Å. In the seventeenth K1+ site, K1+ is bonded in a 12-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.13 Å. In the eighteenth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.87–3.32 Å. In the nineteenth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.83–3.32 Å. In the twentieth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.38 Å. In the twenty-first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.83–3.13 Å. In the twenty-second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.08 Å. There are eleven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.15 Å. In the second Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.12 Å. In the third Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.12 Å. In the fourth Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share a cornercorner with one KF6 pentagonal pyramid. There are a spread of Sb–F bond distances ranging from 1.99–2.15 Å. In the fifth Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share corners with two equivalent KF6 pentagonal pyramids. There are a spread of Sb–F bond distances ranging from 1.99–2.14 Å. In the sixth Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.13 Å. In the seventh Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.13 Å. In the eighth Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share corners with three equivalent KF6 pentagonal pyramids. There are a spread of Sb–F bond distances ranging from 1.99–2.12 Å. In the ninth Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.12 Å. In the tenth Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.14 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.14 Å. There are fifty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted tetrahedral geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Sb3+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and one Sb3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Sb3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Sb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the twenty-ninth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirtieth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Sb3+ atom. In the thirty-second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-third F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-eighth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the thirty-ninth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fortieth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Sb3+ atom. In the forty-second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and one Sb3+ atom. In the forty-fifth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-eighth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the forty-ninth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fiftieth F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Sb3+ atom. In the fifty-first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the fifty-second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifty-fourth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Sb3+ atom. In the fifty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SbF5 by Materials Project

Na2SbF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.58 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with two equivalent SbF5 square pyramids, and edges with two equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–F bond distances ranging from 2.30–2.46 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two equivalent NaF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sb–F bond distances ranging from 2.02–2.15 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FNa3Sb tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded to three Na1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FNa3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Na2Sb2O3F10 by Materials Project

Rb2Na2Sb2O3F10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form distorted RbF12 cuboctahedra that share corners with four equivalent RbF12 cuboctahedra, faces with four equivalent RbF12 cuboctahedra, faces with four equivalent NaOF5 octahedra, and faces with four equivalent SbF5 square pyramids. There are a spread of Rb–F bond distances ranging from 2.89–3.18 Å. Na is bonded to one O and five F atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra, corners with five equivalent SbF5 square pyramids, and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. The Na–O bond length is 2.81 Å. There are a spread of Na–F bond distances ranging from 2.26–2.76 Å. Sb is bonded to five F atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are one shorter (2.03 Å) and four longer (2.10 Å) Sb–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to two equivalent Na and two O atoms. Both O–O bond lengths are 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. 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 4-coordinate geometry to two equivalent Rb, one Na, and one Sb atom. In the second F site, F is bonded in a 1-coordinate geometry to four equivalent Rb, one Na, and one Sb atom. In the third F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fourth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fifth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sb2F13 by Materials Project

(SbF5)4(F2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrofluoric acid molecule, one hydrogen fluoride hydrogen fluoride molecule, and two SbF5 clusters. In each SbF5 cluster, Sb is bonded in a 4-coordinate geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.55–2.59 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb11F43 by Materials Project

Sb10F37SbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Sb10F37 clusters and two SbF6 clusters. In each Sb10F37 cluster, there are five inequivalent Sb+3.91+ sites. In the first Sb+3.91+ site, Sb+3.91+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.27 Å. In the second Sb+3.91+ site, Sb+3.91+ is bonded in a 6-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.52 Å. In the third Sb+3.91+ site, Sb+3.91+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share a cornercorner with one SbF6 octahedra and a cornercorner with one SbF5 square pyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.93–2.47 Å. In the fourth Sb+3.91+ site, Sb+3.91+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.99 Å. In the fifth Sb+3.91+ site, Sb+3.91+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to two Sb+3.91+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Sb+3.91+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two Sb+3.91+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Sb+3.91+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+3.91+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.91+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+3.91+ atoms. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+3.91+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.91+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In each SbF6 cluster, Sb+3.91+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom.

36 MATERIALS SCIENCE↗
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 KSbF4 by Materials Project

KSbF4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.74–2.88 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.04 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 1.98–2.28 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 1.99–2.27 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FK3Sb tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSNF5 by Materials Project

NSSbF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four SbF5 ribbons oriented in the (1, 0, 0) direction. In each SbF5 ribbon, there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.76 Å. There are twenty 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 single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Sb3+ atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH12C2N6F5 by Materials Project

(CN3H6)2SbF5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight guanidinium molecules and four SbF5 clusters. In each SbF5 cluster, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.13 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 single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Sb2H6O3F10 by Materials Project

K2Na2Sb2H2OF10(H2O)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four water molecules and one K2Na2Sb2H2OF10 framework. In the K2Na2Sb2H2OF10 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.09 Å. Na1+ is bonded to one O2- and five F1- atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra and corners with five equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 17°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.26–2.41 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Sb–F bond distances ranging from 2.03–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sb2H6O3F10 by Materials Project

Li4Sb2H2OF10(H2O)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four water molecules and one Li4Sb2H2OF10 framework. In the Li4Sb2H2OF10 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.40–2.66 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share a cornercorner with one LiOF5 octahedra and corners with five equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 14°. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with five equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Sb–F bond distances ranging from 2.02–2.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a water-like geometry to two equivalent Li1+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Sb3+ atom to form distorted edge-sharing FLi3Sb tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗