U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2CaZrH16(CO3)8 by Materials Project
Abstract
K2CaZrH16(CO3)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.86 Å) and four longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.89 Å) K–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.55 Å) Ca–O bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.25 Å) Zr–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1201289
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K2CaZrH16(CO3)8; C-Ca-H-K-O-Zr
- OSTI Identifier:
- 1680318
- DOI:
- https://doi.org/10.17188/1680318
Citation Formats
The Materials Project. Materials Data on K2CaZrH16(CO3)8 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1680318.
The Materials Project. Materials Data on K2CaZrH16(CO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1680318
The Materials Project. 2019.
"Materials Data on K2CaZrH16(CO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1680318. https://www.osti.gov/servlets/purl/1680318. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680318,
title = {Materials Data on K2CaZrH16(CO3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CaZrH16(CO3)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.86 Å) and four longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.89 Å) K–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.55 Å) Ca–O bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.25 Å) Zr–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Zr4+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C3+ atom.},
doi = {10.17188/1680318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}