Materials Data on CaB6(HO4)3 by Materials Project
CaB6HO12H2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and two CaB6HO12 sheets oriented in the (0, 1, 0) direction. In each CaB6HO12 sheet, Ca is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ca–H bond length is 2.64 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. There are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth 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 1.47–1.49 Å. In the sixth 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 1.45–1.51 Å. H is bonded in a single-bond geometry to one Ca atom. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two 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 single-bond geometry to one B atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ca 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:
- 1653821
- Report Number(s):
- mp-1214321
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on SrCaB14H5O26 by Materials Project
Materials Data on Ca2B8H2O15 by Materials Project