Title: Materials Data on Nd8AlSi3(NO5)3 by Materials Project

Abstract

Nd8AlSi3(NO5)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Nd–N bond length is 2.47 Å. There are a spread of Nd–O bond distances ranging from 2.29–2.92 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.47 Å) and one longer (2.64 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.38–2.77 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Nd–N bond length is 2.42 Å. There are a spread of Nd–O bond distances ranging from 2.25–2.89 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nd–N bond length is 2.38 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.63 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to one N3- and four O2- atoms. The Nd–N bond lengthmore » is 2.47 Å. There are a spread of Nd–O bond distances ranging from 2.35–2.70 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nd–N bond length is 2.96 Å. There are a spread of Nd–O bond distances ranging from 2.15–2.80 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.54 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.72 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.63 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.79 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nd–N bond length is 2.83 Å. There are a spread of Nd–O bond distances ranging from 2.12–3.01 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Nd–N bond length is 2.53 Å. There are a spread of Nd–O bond distances ranging from 2.14–2.41 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.42 Å) and one longer (2.90 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.32–2.56 Å. In the fourteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.38 Å) and one longer (2.69 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.32–2.60 Å. In the fifteenth Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 pentagonal pyramids that share corners with three SiNO3 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.50 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Nd–N bond distances ranging from 2.45–2.75 Å. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two O2- atoms. The Al–N bond length is 1.96 Å. There is one shorter (1.81 Å) and one longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a 5-coordinate geometry to one N3- and four O2- atoms. The Al–N bond length is 1.93 Å. There are a spread of Al–O bond distances ranging from 1.80–2.44 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one NdO6 pentagonal pyramid and a cornercorner with one SiN2O2 tetrahedra. The Si–N bond length is 1.69 Å. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.74 Å. There is one shorter (1.66 Å) and one longer (2.31 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.77 Å. There is one shorter (1.74 Å) and one longer (1.80 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one NdO6 pentagonal pyramid and a cornercorner with one SiNO3 tetrahedra. There is one shorter (1.71 Å) and one longer (1.73 Å) Si–N bond length. There is one shorter (1.66 Å) and one longer (1.73 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form distorted SiNO3 tetrahedra that share a cornercorner with one NdO6 pentagonal pyramid. The Si–N bond length is 1.70 Å. There are a spread of Si–O bond distances ranging from 1.66–1.68 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.79 Å. There is one shorter (1.72 Å) and one longer (1.73 Å) Si–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to three Nd3+, one Si4+, and one O2- atom. The N–O bond length is 1.54 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Al3+ atom. 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 1-coordinate geometry to three Nd3+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+, one Al3+, and one O2- atom. The O–O bond length is 1.52 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nd3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Nd3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Nd3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Nd3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Al3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-677348

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; Nd8AlSi3(NO5)3; Al-N-Nd-O-Si

OSTI Identifier:

1283321

DOI:

https://doi.org/10.17188/1283321