Materials Data on Sr5Cr3F19 by Materials Project

Dataset · Fri Jan 11 00:00:00 EST 2019

DOI:https://doi.org/10.17188/1662284· OSTI ID:1662284

The Materials Project

Sr5Cr3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.45–3.01 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.75 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.44–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–3.03 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–2.75 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.44–2.83 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.84 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.35–2.71 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.45–2.83 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Cr–F bond distances ranging from 1.92–2.01 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Cr–F bond distances ranging from 1.90–2.02 Å. In the fifth Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the sixth Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.96 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Cr3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Cr3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the twenty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Cr3+ atom. In the thirty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cr3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Cr3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the thirty-eighth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Cr3+ atom.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1662284
• Report Number(s): mp-1173208
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Sr5Cr3F19
Cr-F-Sr