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Title: Materials Data on Ca3(GeP2)2 by Materials Project

Abstract

Ca3(GeP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–P bond distances ranging from 2.91–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–P bond distances ranging from 2.93–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ca–P bond distances ranging from 2.93–3.06 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ge–P bond distances ranging from 2.31–2.41 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shortermore » (2.36 Å) and two longer (2.38 Å) Ge–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–91°. In the second P3- site, P3- is bonded to four Ca2+ and two Ge3+ atoms to form a mixture of corner and edge-sharing PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the third P3- site, P3- is bonded to four Ca2+ and two equivalent Ge3+ atoms to form PCa4Ge2 octahedra that share corners with eight PCa5Ge octahedra and edges with eight PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–91°. In the fourth P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–86°.« less

Authors:
Publication Date:
Other Number(s):
mp-17817
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; Ca3(GeP2)2; Ca-Ge-P
OSTI Identifier:
1192712
DOI:
https://doi.org/10.17188/1192712

Citation Formats

The Materials Project. Materials Data on Ca3(GeP2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192712.
The Materials Project. Materials Data on Ca3(GeP2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192712
The Materials Project. 2020. "Materials Data on Ca3(GeP2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192712. https://www.osti.gov/servlets/purl/1192712. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192712,
title = {Materials Data on Ca3(GeP2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3(GeP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–P bond distances ranging from 2.91–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–P bond distances ranging from 2.93–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ca–P bond distances ranging from 2.93–3.06 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ge–P bond distances ranging from 2.31–2.41 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Ge–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–91°. In the second P3- site, P3- is bonded to four Ca2+ and two Ge3+ atoms to form a mixture of corner and edge-sharing PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the third P3- site, P3- is bonded to four Ca2+ and two equivalent Ge3+ atoms to form PCa4Ge2 octahedra that share corners with eight PCa5Ge octahedra and edges with eight PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–91°. In the fourth P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–86°.},
doi = {10.17188/1192712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}