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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KPH3O4F by Materials Project

KPH3O4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. There are one shorter (2.67 Å) and one longer (2.75 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.32 Å. The H–F bond length is 1.06 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one P5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3P2H(O3F)2 by Materials Project

K3P2H(O3F)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent H1+, six O2-, and four F1- atoms. Both K–H bond lengths are 2.95 Å. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. There are a spread of K–F bond distances ranging from 3.10–3.33 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. There are one shorter (2.96 Å) and one longer (3.22 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.25 Å. There are one shorter (3.00 Å) and one longer (3.18 Å) K–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.64 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.55 Å. The P–F bond length is 1.66 Å. H1+ is bonded in a linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPH3O3F by Materials Project

KPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. There are one shorter (2.68 Å) and one longer (2.78 Å) K–F bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.34 Å. The H–F bond length is 1.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPHO3F by Materials Project

KPHO3F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.66–3.01 Å. There are one shorter (2.96 Å) and two longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. The K–F bond length is 2.82 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.75–2.93 Å. The K–F bond length is 3.10 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. The K–F bond length is 2.78 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.50 Å) and one longer (1.60 Å) P–O bond length. The P–F bond length is 1.62 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. The P–F bond length is 1.63 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.51 Å) and one longer (1.57 Å) P–O bond length. The P–F bond length is 1.61 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. The P–F bond length is 1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two K1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPH3O4F by Materials Project

KPH3O4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.90–3.20 Å. There are one shorter (2.61 Å) and one longer (2.73 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.05 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.

36 MATERIALS SCIENCE↗