Materials Data on Ca2Bi10O17 by Materials Project

Abstract

Ca2Bi10O17 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca2Bi10O17 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.68 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.23 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.36 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.06–2.52 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.75 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.52 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.17 Å) Bi–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form OCaBi3 tetrahedra that share corners with nine OCa2Bi2 tetrahedra, edges with two equivalent OBi4 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with six OCa2Bi2 tetrahedra, edges with three OCaBi3 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with two equivalent OCaBi3 trigonal pyramids, and edges with three OCaBi3 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with five OCaBi3 tetrahedra, a cornercorner with one OCaBi3 trigonal pyramid, and edges with three OCa2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCaBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms.