Materials Data on Ca3(BN2)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1263310· OSTI ID:1263310

Ca3B2N4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form face-sharing CaN6 octahedra. There are three shorter (2.34 Å) and three longer (2.41 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.58 Å) and two longer (2.66 Å) Ca–N bond lengths. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ca–N bond distances ranging from 2.42–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.43 Å) and four longer (2.73 Å) Ca–N bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are four shorter (2.62 Å) and two longer (2.70 Å) Ca–N bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom.

• 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: 1263310
• Report Number(s): mp-531265
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ca-N
Ca3(BN2)2
crystal structure