Materials Data on K2NaZn(BO2)5 by Materials Project
K2NaZnB5O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.71–3.01 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 2.65–3.38 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent ZnO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.57 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 pentagonal pyramid. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms.