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Title: Materials Data on CaAl2Si3O10 by Materials Project

Abstract

CaAl2Si3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.13–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 2.13–2.56 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the third Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.72–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to formmore » distorted AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.93 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.58–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.58–1.72 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form distorted SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one AlO4 trigonal pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1080186
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; CaAl2Si3O10; Al-Ca-O-Si
OSTI Identifier:
1683727
DOI:
https://doi.org/10.17188/1683727

Citation Formats

The Materials Project. Materials Data on CaAl2Si3O10 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1683727.
The Materials Project. Materials Data on CaAl2Si3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1683727
The Materials Project. 2018. "Materials Data on CaAl2Si3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1683727. https://www.osti.gov/servlets/purl/1683727. Pub date:Wed Apr 18 00:00:00 EDT 2018
@article{osti_1683727,
title = {Materials Data on CaAl2Si3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl2Si3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.13–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 2.13–2.56 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the third Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.72–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.93 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.58–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.58–1.72 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form distorted SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one AlO4 trigonal pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom.},
doi = {10.17188/1683727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {4}
}