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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Properties and reaction mechanism of phosphoric acid activated metakaolin geopolymer at varied curing temperatures

Reaction mechanism of phosphoric activated metakaolin is studied by techniques of calorimetry, ICP-OES, FTIR and NMR taking curing temperature and [H{sub 3}PO{sub 4}] as variables. A two-stage curing method including pre-curing at 40 °C for 24 h and second curing at 60/80 °C for another 24 h effectively mitigates thermal-cracking of the obtained silico-aluminate phosphate (SAP) samples, whose maximum compressive strength reaches 120 MPa. Dealumination of metakaolin in H{sub 3}PO{sub 4} solution produces low aluminate-containing silicate units and subsequently condensation of silicate tetrahedrons occurs. Higher temperature and H{sub 3}PO{sub 4} concentration accelerate the two processes. After complete reaction, A{sub VI} structure from metakaolin disappears and the dissolved Al preferably forms Al{sub VI}-O-P units. During reaction, metastable P-O-P intermediate appears in SAPs with higher P/Al ratio and finally transforms into Al-O-P structure upon PO{sub 4}{sup 3−} consumption. Phosphate units as P(OAl){sub x}(H{sub 2}O){sub 4-x} are connected with Si or Al structure units. Major structural units of the SAPs include Al-O-P, Si-O-P, Si-O-Si, and Si-O-Al.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPO4 by Materials Project

AlPO4 is Low Tridymite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPO4 by Materials Project

AlPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.84–2.10 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.77–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.80–2.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–56°. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AlO6 octahedra and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2P3O13 by Materials Project

Al2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.81–2.48 Å. In the second Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.89 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.73 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.70 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in an L-shaped geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Al and one P atom. In the thirteenth O site, O is bonded in a water-like geometry to one Al and one O atom.

36 MATERIALS SCIENCE↗