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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3CaP2HO8 by Materials Project

K3CaP2HO8 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 to two equivalent H1+ and ten O2- atoms to form distorted KH2O10 cuboctahedra that share corners with two equivalent PO4 tetrahedra, edges with four equivalent PO4 tetrahedra, faces with two equivalent KH2O10 cuboctahedra, and faces with two equivalent CaO6 octahedra. Both K–H bond lengths are 2.91 Å. There are a spread of K–O bond distances ranging from 2.92–3.15 Å. In the second 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 2.71–3.04 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KH2O10 cuboctahedra. There are four shorter (2.35 Å) and two longer (2.38 Å) Ca–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KH2O10 cuboctahedra, corners with three equivalent CaO6 octahedra, and edges with two equivalent KH2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–35°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa2P4H11O18 by Materials Project

KCa2P4H11O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.65–2.97 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. There are four 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 1.53–1.59 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 1.51–1.60 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. In the second 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 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 linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.37 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the ninth 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 tenth H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eighteen 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 1-coordinate geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, 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 1-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa2P4H9O17 by Materials Project

KCa2P4H9O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of K–H bond distances ranging from 2.87–2.96 Å. There are a spread of K–O bond distances ranging from 2.84–3.26 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.60 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and edges with two CaO7 pentagonal bipyramids. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 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 (1.53 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 (1.03 Å) and one longer (1.58 Å) H–O bond length. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth 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 seventh 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 eighth 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 ninth 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. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and three H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaP3H4O11 by Materials Project

KCaP3H4O11 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+ and eight O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.76–3.30 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 2.66–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.49 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent H1+ sites. In the first 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 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaP3(HO2)6 by Materials Project

KCaP3H4O11H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KCaP3H4O11 framework. In the KCaP3H4O11 framework, K1+ is bonded in a 1-coordinate geometry to two H1+ and eleven O2- atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.70–3.50 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.65 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are four inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaPHO4 by Materials Project

(KCaPO4)2H2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen molecules and one KCaPO4 framework. In the KCaPO4 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.10 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ca2+, and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one P4+ atom.

36 MATERIALS SCIENCE↗