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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Sb2N2O6F7 by Materials Project

K3Sb2N2O6F7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are two shorter (2.83 Å) and one longer (2.91 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.82–3.21 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. All K–O bond lengths are 2.95 Å. There are four shorter (2.84 Å) and two longer (2.88 Å) K–F bond lengths. 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 1.98–2.38 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SbN3(O3F)3 by Materials Project

K3SbN3(O3F)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.12 Å. There are a spread of K–F bond distances ranging from 2.77–3.09 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.11 Å. Both K–F bond lengths are 2.83 Å. Sb3+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. Both Sb–O bond lengths are 2.54 Å. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–F bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbN(OF)3 by Materials Project

KSbN(OF)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two KSbN(OF)3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.74–3.04 Å. Sb3+ is bonded in a 4-coordinate geometry to three F1- atoms. There is two shorter (1.98 Å) and one longer (2.01 Å) Sb–F bond length. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sb2N3O9F7 by Materials Project

K4Sb2N3O9F7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to five O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.86–3.13 Å. There are a spread of K–F bond distances ranging from 2.79–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.81–3.10 Å. There are a spread of K–F bond distances ranging from 2.72–2.96 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 1.97–2.31 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded to three equivalent K1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FK3Sb tetrahedra. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗