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Title: Materials Data on Ca5Ge3H by Materials Project

Abstract

Ca5Ge3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ca–Ge bond lengths are 3.10 Å. In the second Ca site, Ca is bonded in a distorted single-bond geometry to five Ge and one H atom. There are a spread of Ca–Ge bond distances ranging from 3.12–3.24 Å. The Ca–H bond length is 2.35 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Ca atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca and one Ge atom. The Ge–Ge bond length is 2.57 Å. H is bonded in a tetrahedral geometry to four equivalent Ca atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643912
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; Ca5Ge3H; Ca-Ge-H
OSTI Identifier:
1280380
DOI:
10.17188/1280380

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca5Ge3H by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280380.
Persson, Kristin, & Project, Materials. Materials Data on Ca5Ge3H by Materials Project. United States. doi:10.17188/1280380.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca5Ge3H by Materials Project". United States. doi:10.17188/1280380. https://www.osti.gov/servlets/purl/1280380. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280380,
title = {Materials Data on Ca5Ge3H by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca5Ge3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ca–Ge bond lengths are 3.10 Å. In the second Ca site, Ca is bonded in a distorted single-bond geometry to five Ge and one H atom. There are a spread of Ca–Ge bond distances ranging from 3.12–3.24 Å. The Ca–H bond length is 2.35 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Ca atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca and one Ge atom. The Ge–Ge bond length is 2.57 Å. H is bonded in a tetrahedral geometry to four equivalent Ca atoms.},
doi = {10.17188/1280380},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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