Materials Data on Cd(BO2)2 by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1306945· OSTI ID:1306945

Cd(BO2)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.88 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.89 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two equivalent 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: 1306945
• Report Number(s): mp-780282
• Country of Publication: United States
• Language: English

Related Subjects

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