Materials Data on Ba2Zn(BO3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1270693· OSTI ID:1270693

Ba2Zn(BO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three ZnO4 tetrahedra and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Ba–O bond distances ranging from 2.61–2.88 Å. In the third Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share corners with two equivalent ZnO4 tetrahedra, an edgeedge with one BaO6 pentagonal pyramid, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO7 hexagonal pyramids and a cornercorner with one BaO6 pentagonal pyramid. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO6 pentagonal pyramids and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 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 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 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 1.38–1.41 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, 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: 1270693
• Report Number(s): mp-559138
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ba-O-Zn
Ba2Zn(BO3)2
crystal structure