Materials Data on KB3(HO3)2 by Materials Project
KB3(HO3)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent H1+ and four equivalent O2- atoms. All K–H bond lengths are 2.83 Å. All K–O bond lengths are 3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent H1+ and four equivalent O2- atoms. All K–H bond lengths are 2.83 Å. All K–O bond lengths are 3.02 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (3.02 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.91 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share edges with four BO4 tetrahedra. There are four shorter (2.93 Å) and four longer (2.94 Å) K–O bond lengths. In the sixth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.91 Å) K–O bond lengths. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one KO8 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one KO8 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ 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:
- 1277455
- Report Number(s):
- mp-605642
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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