DOI: 10.17188/1284310
title: Materials Data on Nd4AlSi5(NO)7 by Materials Project

description: 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 distorted pentagonal planar geometry to three N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.22–2.50 Å. There are one shorter (2.29 Å) and one longer (2.58 Å) Nd–O bond lengths. In the second 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 2.45–2.72 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.43 Å) and one longer (2.63 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.36–2.79 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.28–2.87 Å. There are one shorter (2.53 Å) and one longer (2.60 Å) Nd–O bond lengths. In the fifth 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 2.38–2.47 Å. There are one shorter (2.55 Å) and one longer (2.91 Å) Nd–O bond lengths. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.32–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.65 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.55–2.70 Å. There are one shorter (2.37 Å) and one longer (2.46 Å) Nd–O bond lengths. In the eighth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are one shorter (2.35 Å) and two longer (2.50 Å) Nd–N bond lengths. There are one shorter (2.40 Å) and one longer (2.42 Å) Nd–O bond lengths. In the ninth Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to six N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.32–3.06 Å. There are one shorter (2.33 Å) and one longer (2.90 Å) Nd–O bond lengths. In the tenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Nd–N bond distances ranging from 2.36–2.86 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.44–2.86 Å. There are one shorter (2.31 Å) and one longer (2.43 Å) Nd–O bond lengths. In the twelfth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.42–2.80 Å. The Nd–O bond length is 2.51 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal bipyramidal geometry to two N3- and three O2- atoms. There is one shorter (1.93 Å) and one longer (1.95 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.80–2.08 Å. In the second Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to one N3- and three O2- atoms. The Al–N bond length is 2.00 Å. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al3+ site, Al3+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.93 Å) and one longer (1.94 Å) Al–N bond length. The Al–O bond length is 1.77 Å. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.78 Å. There is one shorter (1.67 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal bipyramidal geometry to two N3- and three O2- atoms. There is one shorter (1.78 Å) and one longer (1.87 Å) Si–N bond length. There are a spread of Si–O bond distances ranging from 1.72–1.77 Å. In the third Si4+ site, Si4+ is bonded to one N3- and five O2- atoms to form edge-sharing SiNO5 octahedra. The Si–N bond length is 1.87 Å. There are a spread of Si–O bond distances ranging from 1.76–1.86 Å. In the fourth 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 (1.80 Å) Si–N bond length. The Si–O bond length is 1.66 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 (1.82 Å) and one longer (1.89 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.71 Å) and one longer (1.93 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the seventh Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The Si–N bond length is 1.83 Å. The Si–O bond length is 1.71 Å. In the eighth 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 1.65–1.71 Å. In the ninth 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 1.64–1.73 Å. In the tenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.73 Å. There is one shorter (1.63 Å) and one longer (1.71 Å) Si–O bond length. In the eleventh 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 (1.64 Å) and one longer (1.70 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one SiN2O2 tetrahedra and an edgeedge with one SiNO5 octahedra. There is one shorter (1.77 Å) and one longer (1.85 Å) Si–N bond length. Both Si–O bond lengths are 1.76 Å. In the thirteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.76 Å. There is one shorter (1.67 Å) and one longer (1.69 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.75 Å) Si–N bond length. There is one shorter (1.67 Å) and one longer (1.70 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Si–N bond distances ranging from 1.81–1.88 Å. There are a spread of Si–O bond distances ranging from 1.72–2.43 Å. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Nd3+ and one Al3+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Nd3+, two N3-, and one O2- atom. Both N–N bond lengths are 1.48 Å. The N–O bond length is 2.72 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.48 Å. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Nd3+, one Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to two Nd3+ and one Si4+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and one Si4+ atom. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to one Nd3+, two Si4+, and one N3- atom. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.50 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Nd3+, one Si4+, and one N3- atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.55 Å. In the seventeenth N3- site, N3- is bonded in a distorted water-like geometry to one Nd3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Si4+, and one N3- atom. 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 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the twenty-first N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. There are twenty-one 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 distorted bent 120 degrees geometry to one Nd3+ and two Si4+ atoms. 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 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. 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+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Al3+, and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. 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 distorted water-like geometry to one Nd3+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms.