Materials Data on Mg(B2O5)3 by Materials Project
Mg(B2O5)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of four Mg(B2O5)3 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.42 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.34 Å) and one longer (1.50 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a single-bond geometry to one Mg atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1312332
- Report Number(s):
- mp-868019
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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