Materials Data on Ca2B8O15 by Materials Project
Ca2B8O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to one B and three O atoms. The Ca–B bond length is 1.88 Å. There are a spread of Ca–O bond distances ranging from 1.54–2.50 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to one B and six O atoms. The Ca–B bond length is 1.92 Å. There are a spread of Ca–O bond distances ranging from 2.13–2.77 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.26–1.63 Å. In the second B site, B is bonded in a 3-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 0.91–1.46 Å. In the third B site, B is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 0.97–1.42 Å. In the fourth B site, B is bonded in a 3-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.39–2.07 Å. In the fifth B site, B is bonded in a 2-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.13–1.81 Å. In the sixth B site, B is bonded in a 3-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.81 Å. In the seventh B site, B is bonded in a 2-coordinate geometry to one Ca and four O atoms. There are a spread of B–O bond distances ranging from 1.14–2.18 Å. In the eighth B site, B is bonded in a 5-coordinate geometry to one Ca and four O atoms. There are a spread of B–O bond distances ranging from 1.55–2.09 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in an L-shaped geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two B atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and one B atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two B atoms. In the ninth O site, O is bonded in a water-like geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two B atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two B 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:
- 1682643
- Report Number(s):
- mp-1214238
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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