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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KPH2SO3 by Materials Project

KPH2SO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four equivalent S2- and five O2- atoms. There are three shorter (3.36 Å) and one longer (3.56 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.92–3.08 Å. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three O2- atoms. The P–S bond length is 1.98 Å. There is one shorter (1.55 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. S2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two equivalent H1+ atoms. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PH3SO8 by Materials Project

K2PH3SO8 crystallizes in the triclinic P-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 eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.32 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.22 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 (1.03 Å) and one longer (1.55 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 (1.55 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 (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S6+ 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 H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PH4S3O2 by Materials Project

K2PH4S3O2 crystallizes in the monoclinic P2_1/c 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 one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–S bond distances ranging from 3.28–3.50 Å. There are one shorter (2.79 Å) and one longer (2.87 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.45 Å. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four K1+ and one P4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗