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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Li3B(P2O7)2 by Materials Project

K2Li3B(P2O7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two 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 2.83–2.93 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 2.76–3.21 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.45 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, two equivalent Li1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiB(PO4)2 by Materials Project

K2LiB(PO4)2 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 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.06 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Li1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and one P5+ atom.

36 MATERIALS SCIENCE↗