Title: Materials Data on Cr3Si3Pb10(ClO12)2 by Materials Project

Abstract

Cr3Pb10Si3(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.69 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.14 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.77 Å. Both Pb–Clmore » bond lengths are 3.14 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.07 Å. Both Pb–Cl bond lengths are 3.20 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.25–3.12 Å. Both Pb–Cl bond lengths are 3.22 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.88 Å. Both Pb–Cl bond lengths are 3.28 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.79 Å. Both Pb–Cl bond lengths are 3.23 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.74 Å. Both Pb–Cl bond lengths are 3.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Jul 15 00:00:00 EDT 2020

Other Number(s):

mp-1226647

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Cr3Si3Pb10(ClO12)2; Cl-Cr-O-Pb-Si

OSTI Identifier:

1654668

DOI:

https://doi.org/10.17188/1654668