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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAlAs2O7 by Materials Project

KAlAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with six AsO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.30 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with six AsO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with three equivalent AlO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with three equivalent AlO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Al2(AsO4)3 by Materials Project

K3Al2(AsO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.71–3.08 Å. In the second 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 2.68–3.36 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.86 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.73 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Al3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one As5+ atom.

36 MATERIALS SCIENCE↗