Title: Materials Data on Nd4AlSi5(NO)7 by Materials Project

Abstract

Nd4AlSi5(NO)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.31 Å) and one longer (2.57 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.35–2.46 Å. In the second Nd3+ site, Nd3+ is bonded to four N3- and one O2- atom to form distorted NdN4O square pyramids that share a cornercorner with one SiNO5 octahedra, a cornercorner with one AlN2O2 tetrahedra, and corners with two SiN3O tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Nd–N bond distances ranging from 2.30–2.76 Å. The Nd–O bond length is 2.34 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.36 Å) and one longer (2.86 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.15–2.56 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.44 Å)more » and one longer (2.58 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.19–2.59 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Nd–N bond length is 2.32 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.44 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.41–2.64 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Nd–O bond lengths. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.94 Å. There are one shorter (2.36 Å) and two longer (2.40 Å) Nd–O bond lengths. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.46–2.72 Å. There are one shorter (2.39 Å) and one longer (2.51 Å) Nd–O bond lengths. In the ninth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.32–2.81 Å. There are a spread of Nd–O bond distances ranging from 2.32–2.95 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.35–2.77 Å. The Nd–O bond length is 2.54 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.28–2.88 Å. The Nd–O bond length is 2.30 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.41–2.77 Å. There are one shorter (2.30 Å) and one longer (2.51 Å) Nd–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal bipyramidal geometry to two N3- and three O2- atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.80–2.20 Å. In the second Al3+ site, Al3+ is bonded to one N3- and four O2- atoms to form AlNO4 trigonal bipyramids that share corners with two SiN3O tetrahedra and an edgeedge with one SiN3O tetrahedra. The Al–N bond length is 1.88 Å. There are a spread of Al–O bond distances ranging from 1.74–1.98 Å. In the third Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share a cornercorner with one NdN4O square pyramid, corners with two SiN3O tetrahedra, and an edgeedge with one SiNO5 octahedra. There is one shorter (1.84 Å) and one longer (1.93 Å) Al–N bond length. There is one shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and three O2- atoms to form corner-sharing SiN2O3 trigonal bipyramids. There is one shorter (1.79 Å) and one longer (1.86 Å) Si–N bond length. There are a spread of Si–O bond distances ranging from 1.70–1.82 Å. In the second Si4+ site, Si4+ is bonded to one N3- and five O2- atoms to form SiNO5 octahedra that share a cornercorner with one NdN4O square pyramid and an edgeedge with one AlN2O2 tetrahedra. The Si–N bond length is 1.86 Å. There are a spread of Si–O bond distances ranging from 1.73–1.98 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN4O square pyramid, a cornercorner with one AlN2O2 tetrahedra, and corners with two SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. The Si–O bond length is 1.79 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. The Si–O bond length is 1.69 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.91 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the sixth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one SiN3O tetrahedra, a cornercorner with one SiN2O3 trigonal bipyramid, and an edgeedge with one AlNO4 trigonal bipyramid. There is two shorter (1.75 Å) and one longer (1.90 Å) Si–N bond length. The Si–O bond length is 1.64 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two SiN3O tetrahedra and a cornercorner with one AlNO4 trigonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. The Si–O bond length is 1.66 Å. In the eighth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.74 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.64 Å. In the tenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one NdN4O square pyramid, a cornercorner with one AlN2O2 tetrahedra, a cornercorner with one SiN3O tetrahedra, and a cornercorner with one AlNO4 trigonal bipyramid. The Si–N bond length is 1.72 Å. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the twelfth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the thirteenth Si4+ site, Si4+ is bonded in a see-saw-like geometry to two N3- and two O2- atoms. There is one shorter (1.76 Å) and one longer (1.93 Å) Si–N bond length. There is one shorter (1.68 Å) and one longer (1.89 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded in a see-saw-like geometry to two N3- and two O2- atoms. There is one shorter (1.86 Å) and one longer (1.97 Å) Si–N bond length. There is one shorter (1.70 Å) and one longer (1.81 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.95 Å. There is one shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the second N3- site, N3- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing NNd3Si tetrahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.60 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+, two Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to one Nd3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.52 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to two Nd3+, one Si4+, and one N3- atom. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.50 Å. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Si4+ and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one N3- atom. The N–N bond length is 1.45 Å. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+, two Si4+, and one N3- atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twentieth N3- site, N3- is bonded in a distorted water-like geometry to two Nd3+, one Al3+, and one Si4+ atom. In the twenty-first N3- site, N3- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing NNd3Si tetrahedra. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to on« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-677612

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; Nd4AlSi5(NO)7; Al-N-Nd-O-Si

OSTI Identifier:

1283374

DOI:

https://doi.org/10.17188/1283374