Materials Data on Na5Sr2B10(CO13)2 by Materials Project

Abstract

Na5Sr2B10(CO13)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.63 Å. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one NaO6 octahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. In the third 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 1.36–1.39 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 1.36–1.40 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na, one Sr, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Sr, and one C atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Sr, and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Sr, and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Sr, and two B atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na and two B atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Sr, and two B atoms.