DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaGe(PO4)2 by Materials Project

Abstract

CaGe(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.92 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.84 Å) and four longer (1.94 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1191974
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; CaGe(PO4)2; Ca-Ge-O-P
OSTI Identifier:
1751501
DOI:
https://doi.org/10.17188/1751501

Citation Formats

The Materials Project. Materials Data on CaGe(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751501.
The Materials Project. Materials Data on CaGe(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751501
The Materials Project. 2020. "Materials Data on CaGe(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751501. https://www.osti.gov/servlets/purl/1751501. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751501,
title = {Materials Data on CaGe(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGe(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.92 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.84 Å) and four longer (1.94 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom.},
doi = {10.17188/1751501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}