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Title: Materials Data on KInH8(CO3)4 by Materials Project

Abstract

KInH8(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.90 Å) K–O bond lengths. In1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.40 Å) In–O bond lengths. C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two 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 O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in amore » distorted single-bond geometry to one K1+, one In1+, and one C+3.50+ atom.« less

Publication Date:
Other Number(s):
mp-1198950
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KInH8(CO3)4; C-H-In-K-O
OSTI Identifier:
1729653
DOI:
https://doi.org/10.17188/1729653

Citation Formats

The Materials Project. Materials Data on KInH8(CO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729653.
The Materials Project. Materials Data on KInH8(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1729653
The Materials Project. 2020. "Materials Data on KInH8(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1729653. https://www.osti.gov/servlets/purl/1729653. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729653,
title = {Materials Data on KInH8(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KInH8(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.90 Å) K–O bond lengths. In1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.40 Å) In–O bond lengths. C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two 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 O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one In1+, and one C+3.50+ atom.},
doi = {10.17188/1729653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}