Materials Data on Mg(B3O8)2 by Materials Project

Mg(B3O8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Mg(B3O8)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.36 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.48 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.34 Å) and one longer (1.50 Å) B–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Mg and one O atom. In the ninth O site, O is bonded in a distorted linear geometry to one Mg and one O atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.