Materials Data on SiPb(OF3)2 by Materials Project

Abstract

(Pb2Si2(OF4)3)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Pb2Si2(OF4)3 framework. In the Pb2Si2(OF4)3 framework, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.46–2.76 Å. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four O and six F atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.76 Å. There are a spread of Pb–F bond distances ranging from 2.36–2.75 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.69–1.73 Å. In the second Si site, Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.70–1.75 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Pb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the second F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the third F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the fourth F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Pb and one Si atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the seventh F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the eighth F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the ninth F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the tenth F site, F is bonded in a distorted linear geometry to one Pb and one Si atom. In the eleventh F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom.