Title: Materials Data on Ca7Al3Si10N21 by Materials Project

Abstract

Ca7Al3Si10N21 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.51–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.96 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.48–2.66 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–3.07 Å. In the seventh Ca2+ site, Ca2+ is bonded in amore » 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.69 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.72 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.22–3.13 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.48–3.11 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.30–2.61 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.59 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.20–2.96 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.31–2.64 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.91 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.78–1.93 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form distorted AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.94 Å. In the fifth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.90 Å. In the sixth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.93 Å. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.92 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.82 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.80 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.83 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.64–1.89 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.80 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.81 Å. In the eleventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.84 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.89 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.83 Å. In the fifteenth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.83 Å. In the sixteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the seventeenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. In the eighteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with three AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.83 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.84 Å. There are forty-two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ca2+ and three Si4+ atoms. In the second N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NCaAlSi2 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form corner-sharing NCaAlSi2 trigonal pyramids. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted NCaAlSi2 trigonal pyramids that share corners with two equivalent NCa3AlSi trigonal bipyramids and corners with five NCaSi3 trigonal pyramids. In the seventh N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid and corners with four NCaAlSi2 trigonal pyramids. In the eighth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form corner-sharing NCaAlSi2 trigonal pyramids. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+, one Al3+, and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+, one Al3+, and two Si4+ atoms. In the twelfth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NCaAlSi2 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid and corners with four NCaSi3 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share corners with two equivalent NCa3AlSi trigonal bipyramids and corners with five NCaAlSi2 trigonal pyramids. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the nineteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the twentieth N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+, one Al3+, and one Si4+ atom. In the twenty-first N3- site, N3- is bonded to three Ca2+, one Al3+, and one Si4+ atom to form distorted NCa3AlSi trigonal bipyramids that share corners with two equivalent NCa3AlSi trigonal bipyramids, corners with eight NCaSi3 trigonal pyramids, and edges with two NCaAlSi2 trigonal pyramids. In the twenty-second N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+, one Al3+, and two Si4+ atoms. In the twenty-third N3- site, N3- is bonded in a 3-coordinate geometry to one Ca2+ and three Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Si4+ atoms. In the twenty-fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the twenty-sixth N3- site, N3- is bonded to one Ca2+« less

Authors:

The Materials Project

Publication Date:

Wed Oct 23 00:00:00 EDT 2019

Other Number(s):

mp-705871

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; Ca7Al3Si10N21; Al-Ca-N-Si

OSTI Identifier:

1286092

DOI:

https://doi.org/10.17188/1286092