Materials Data on Cd(BO2)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1189524· OSTI ID:1189524

Cd(BO2)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.89 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.34 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.39 Å) and three longer (1.50 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.40 Å) and three longer (1.51 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ 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: 1189524
• Report Number(s): mp-13335
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cd-O
Cd(BO2)2
crystal structure