DOI: 10.17188/1284843
title: Materials Data on Ca2Ga2Bi(B2O7)2 by Materials Project

description: Ca2Ga2Bi(B2O7)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.38 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to one B and two O atoms. The Ga–B bond length is 2.27 Å. There is one shorter (1.90 Å) and one longer (2.00 Å) Ga–O bond length. In the second Ga site, Ga is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.04 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.89–2.38 Å. There are four inequivalent B sites. In the first 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 second 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 third B site, B is bonded in a distorted trigonal non-coplanar geometry to one Ga and three O atoms. There are a spread of B–O bond distances ranging from 1.40–1.52 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 1.33–1.44 Å. Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B and one Bi atom. In the second O site, O is bonded in a distorted water-like geometry to one Ca, one Ga, and two B atoms. In the third O site, O is bonded in a 1-coordinate geometry to one B and two equivalent Bi atoms. In the fourth O site, O is bonded in a tetrahedral geometry to two Ca, one Ga, and one Bi atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ga, one B, and one Bi atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ga and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Ga, and one B atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ga, one B, and one Bi atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.52 Å. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one B atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Ga, and one O atom. The O–O bond length is 1.55 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent B atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ga and one O atom. The O–O bond length is 1.58 Å.