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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb5O7F by Materials Project

Sb5O7F crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Sb5O7F ribbon oriented in the (1, 0, 0) direction. there are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.10–2.22 Å. The Sb–F bond length is 2.12 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.25 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.34 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.32 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.26 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.10–2.21 Å. The Sb–F bond length is 2.11 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.21 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.18 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O7F by Materials Project

Sb5O7F crystallizes in the orthorhombic Ibca space group. The structure is two-dimensional and consists of two Sb5O7F sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.07–2.70 Å. The Sb–F bond length is 2.80 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.13 Å) and two longer (2.18 Å) Sb–O bond lengths. Both Sb–F bond lengths are 2.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Sb3+ and two equivalent F1- atoms. There are one shorter (2.79 Å) and one longer (3.06 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sb3+ atoms. F1- is bonded in a 8-coordinate geometry to four Sb3+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O7F by Materials Project

Sb5O7F is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Sb5O7F sheets oriented in the (0, 1, 0) direction. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.63 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.54 Å. The Sb–F bond length is 2.66 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.05–2.10 Å. The Sb–F bond length is 2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O7F by Materials Project

Sb5O7F crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Sb5O7F ribbons oriented in the (0, 1, 0) direction. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.10–2.21 Å. The Sb–F bond length is 2.12 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.25 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. F1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗