Materials Data on Gd2B4O9 by Materials Project
Gd2B4O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.80 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.74 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.81 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.82 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.89 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. 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 1.49–1.52 Å. In the third 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 1.45–1.50 Å. In the fourth 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 1.42–1.52 Å. In the fifth 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 1.44–1.52 Å. In the sixth 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 1.45–1.50 Å. In the seventh 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 1.42–1.52 Å. In the eighth 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 1.40–1.59 Å. In the ninth 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 1.43–1.53 Å. In the tenth 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 1.46–1.50 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Gd3+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two equivalent B3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms.
- 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:
- 1676453
- Report Number(s):
- mp-1196563
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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