Materials Data on K3B5PH2O13 by Materials Project
K3B5PH2O13 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.66–3.35 Å. In the second K site, K is bonded in a 12-coordinate geometry to two equivalent H and ten O atoms. Both K–H bond lengths are 2.78 Å. There are a spread of K–O bond distances ranging from 2.77–3.27 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.97 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms. In the second O site, O is bonded in a water-like geometry to two K, one B, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent K and two equivalent B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two K 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:
- 1655614
- Report Number(s):
- mp-1224640
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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