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Title: Materials Data on AlGe2P(H3C)8 by Materials Project

Abstract

AlGe2P(CH3)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AlGe2P(CH3)8 cluster. Al3+ is bonded to two C4- and two equivalent P3- atoms to form AlP2C2 tetrahedra that share corners with four GePC3 tetrahedra and an edgeedge with one AlP2C2 tetrahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Al–C bond length. Both Al–P bond lengths are 2.47 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three C4- and one P3- atom to form GePC3 tetrahedra that share a cornercorner with one GePC3 tetrahedra and corners with two equivalent AlP2C2 tetrahedra. There is one shorter (1.96 Å) and two longer (1.97 Å) Ge–C bond length. The Ge–P bond length is 2.36 Å. In the second Ge4+ site, Ge4+ is bonded to three C4- and one P3- atom to form GePC3 tetrahedra that share a cornercorner with one GePC3 tetrahedra and corners with two equivalent AlP2C2 tetrahedra. All Ge–C bond lengths are 1.97 Å. The Ge–P bond length is 2.36 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to formmore » distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form CAlH3 tetrahedra that share a cornercorner with one CAlH3 tetrahedra and corners with two equivalent PAl2Ge2 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form CAlH3 tetrahedra that share a cornercorner with one CAlH3 tetrahedra and corners with two equivalent PAl2Ge2 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. P3- is bonded to two equivalent Al3+ and two Ge4+ atoms to form PAl2Ge2 tetrahedra that share corners with ten CGeH3 tetrahedra and an edgeedge with one PAl2Ge2 tetrahedra. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-568107
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; AlGe2P(H3C)8; Al-C-Ge-H-P
OSTI Identifier:
1274249
DOI:
https://doi.org/10.17188/1274249

Citation Formats

The Materials Project. Materials Data on AlGe2P(H3C)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274249.
The Materials Project. Materials Data on AlGe2P(H3C)8 by Materials Project. United States. doi:https://doi.org/10.17188/1274249
The Materials Project. 2020. "Materials Data on AlGe2P(H3C)8 by Materials Project". United States. doi:https://doi.org/10.17188/1274249. https://www.osti.gov/servlets/purl/1274249. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1274249,
title = {Materials Data on AlGe2P(H3C)8 by Materials Project},
author = {The Materials Project},
abstractNote = {AlGe2P(CH3)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AlGe2P(CH3)8 cluster. Al3+ is bonded to two C4- and two equivalent P3- atoms to form AlP2C2 tetrahedra that share corners with four GePC3 tetrahedra and an edgeedge with one AlP2C2 tetrahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Al–C bond length. Both Al–P bond lengths are 2.47 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three C4- and one P3- atom to form GePC3 tetrahedra that share a cornercorner with one GePC3 tetrahedra and corners with two equivalent AlP2C2 tetrahedra. There is one shorter (1.96 Å) and two longer (1.97 Å) Ge–C bond length. The Ge–P bond length is 2.36 Å. In the second Ge4+ site, Ge4+ is bonded to three C4- and one P3- atom to form GePC3 tetrahedra that share a cornercorner with one GePC3 tetrahedra and corners with two equivalent AlP2C2 tetrahedra. All Ge–C bond lengths are 1.97 Å. The Ge–P bond length is 2.36 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form CAlH3 tetrahedra that share a cornercorner with one CAlH3 tetrahedra and corners with two equivalent PAl2Ge2 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form CAlH3 tetrahedra that share a cornercorner with one CAlH3 tetrahedra and corners with two equivalent PAl2Ge2 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. P3- is bonded to two equivalent Al3+ and two Ge4+ atoms to form PAl2Ge2 tetrahedra that share corners with ten CGeH3 tetrahedra and an edgeedge with one PAl2Ge2 tetrahedra. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.},
doi = {10.17188/1274249},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}