Materials Data on Ca2SiB5O14 by Materials Project

Abstract

Ca2B5SiO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.60 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 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 BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.48 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 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 1.43–1.49 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca and two B atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom.