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DOE OSTI2020

Materials Data on K3NO3 by Materials Project

K3NO3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.18 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form corner-sharing KO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of K–O bond distances ranging from 2.59–3.01 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one N3+ atom. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NO4 by Materials Project

K3NO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.93 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.40 Å) and two longer (1.41 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO2 by Materials Project

KNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO2 by Materials Project

KNO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.91 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO3 by Materials Project

KNO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.01 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KN3O4 by Materials Project

(K(NO2)2)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one K(NO2)2 framework. In the K(NO2)2 framework, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO3 by Materials Project

KNO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO2 by Materials Project

KNO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.94 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO3 by Materials Project

KNO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.00 Å. 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 (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ 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. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO3 by Materials Project

KNO3 is Calcite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted corner-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 67°. All K–O bond lengths are 2.78 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a trigonal planar geometry to two equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4N2O5 by Materials Project

K4N2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.19 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.47–2.91 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one N3+ atom. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO3 by Materials Project

KNO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.84 Å) and six longer (2.96 Å) K–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5NO4 by Materials Project

K5NO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one K5NO4 sheet oriented in the (0, 0, 1) direction. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a single-bond geometry to one O2- atom. The K–O bond length is 2.50 Å. In the second K1+ site, K1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted corner-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–2.85 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.96 Å. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.34–1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded to three K1+ and one N3+ atom to form distorted OK3N trigonal pyramids that share a cornercorner with one OK5 trigonal bipyramid and corners with two equivalent OK3N trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded to five K1+ atoms to form distorted OK5 trigonal bipyramids that share corners with two equivalent OK5 trigonal bipyramids and a cornercorner with one OK3N trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO3 by Materials Project

KNO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.23 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8NO3 by Materials Project

K8NO3 is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to one N2- and three equivalent O2- atoms to form a mixture of edge and corner-sharing KNO3 tetrahedra. The K–N bond length is 2.88 Å. All K–O bond lengths are 2.83 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8N3O by Materials Project

K8N3O is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to three equivalent N2- and one O2- atom to form a mixture of edge and corner-sharing KN3O tetrahedra. All K–N bond lengths are 2.94 Å. The K–O bond length is 2.84 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗