Materials Data on Cr(Bi7O12)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285374· OSTI ID:1285374

Bi14CrO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.94 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.64 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.83 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.08 Å. In the fifth 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 2.26–3.09 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.98 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.06 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.09 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.85 Å. In the eleventh Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO5 square pyramid and a cornercorner with one CrO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.82 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.88 Å. In the thirteenth 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 2.13–2.70 Å. In the fourteenth 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 2.28–2.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Bi3+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1285374
• Report Number(s): mp-698567
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Cr-O
Cr(Bi7O12)2
crystal structure