Title: Materials Data on Pr16Si16N27Cl3O14 by Materials Project

Abstract

Pr16Si16N27O14Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to three N3- and two O2- atoms. There are a spread of Pr–N bond distances ranging from 2.27–2.65 Å. There are one shorter (2.33 Å) and one longer (2.43 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Pr–N bond distances ranging from 2.48–2.61 Å. There are a spread of Pr–O bond distances ranging from 2.38–2.45 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.55 Å. There are a spread of Pr–O bond distances ranging from 2.31–2.37 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to six N3- and two O2- atoms. There are a spread of Pr–N bond distances ranging from 2.43–3.09 Å. There are one shorter (2.46 Å) and one longer (2.80 Å) Pr–O bond lengths. In the fifth Pr3+ site, Pr3+more » is bonded in a 5-coordinate geometry to four N3- and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.39–2.64 Å. The Pr–Cl bond length is 3.25 Å. In the sixth Pr3+ site, Pr3+ is bonded to three N3- and one O2- atom to form distorted PrN3O trigonal pyramids that share corners with two SiN3O tetrahedra. There are two shorter (2.41 Å) and one longer (2.56 Å) Pr–N bond lengths. The Pr–O bond length is 2.30 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.32 Å) and one longer (2.58 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.20–2.50 Å. In the eighth Pr3+ site, Pr3+ is bonded in a distorted rectangular see-saw-like geometry to three N3- and one O2- atom. There are a spread of Pr–N bond distances ranging from 2.41–2.84 Å. The Pr–O bond length is 2.24 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.40–2.77 Å. There are a spread of Pr–O bond distances ranging from 2.31–2.96 Å. The Pr–Cl bond length is 3.16 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five N3-, two O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.43–2.78 Å. There are one shorter (2.37 Å) and one longer (2.62 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.95 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a distorted pentagonal planar geometry to three N3- and two Cl1- atoms. There are a spread of Pr–N bond distances ranging from 2.31–2.55 Å. There are one shorter (2.78 Å) and one longer (2.85 Å) Pr–Cl bond lengths. In the twelfth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two N3-, two O2-, and one Cl1- atom. There are one shorter (2.39 Å) and one longer (2.64 Å) Pr–N bond lengths. There are one shorter (2.26 Å) and one longer (2.54 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.93 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.46–2.58 Å. There are one shorter (2.38 Å) and one longer (2.55 Å) Pr–O bond lengths. The Pr–Cl bond length is 3.00 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to three N3-, two O2-, and two Cl1- atoms. There are a spread of Pr–N bond distances ranging from 2.41–2.65 Å. There are one shorter (2.31 Å) and one longer (2.95 Å) Pr–O bond lengths. There are one shorter (3.00 Å) and one longer (3.37 Å) Pr–Cl bond lengths. In the fifteenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.61 Å. There are one shorter (2.34 Å) and one longer (2.42 Å) Pr–O bond lengths. In the sixteenth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.56–2.87 Å. There are a spread of Pr–O bond distances ranging from 2.38–2.64 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.78 Å) and one longer (2.01 Å) Si–N bond length. The Si–O bond length is 1.78 Å. In the second Si4+ site, Si4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.66 Å) and one longer (1.67 Å) Si–N bond length. The Si–O bond length is 1.61 Å. In the third Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.82 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O trigonal pyramids that share a cornercorner with one SiN3O tetrahedra and an edgeedge with one SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.83 Å. The Si–O bond length is 1.70 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.72–1.78 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 (1.72 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the seventh Si4+ site, Si4+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) Si–N bond length. 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 (1.78 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the tenth Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.70 Å) and one longer (1.78 Å) Si–N bond length. In the eleventh Si4+ site, Si4+ is bonded in a distorted trigonal pyramidal geometry to three N3- and one Cl1- atom. There are a spread of Si–N bond distances ranging from 1.68–1.74 Å. The Si–Cl bond length is 2.55 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one SiN4 tetrahedra, a cornercorner with one PrN3O trigonal pyramid, and a cornercorner with one SiN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.65–2.11 Å. The Si–O bond length is 1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded in a single-bond geometry to one N3- atom. The Si–N bond length is 1.84 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one PrN3O trigonal pyramid. There is two shorter (1.69 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.76 Å. In the fifteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.80 Å) and one longer (1.83 Å) Si–N bond length. The Si–O bond length is 1.74 Å. In the sixteenth Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to three N3- and one O2- atom. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.61 Å. There are twenty-seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.49 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+, two Si4+, and one O2- atom. The N–O bond length is 1.46 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+, one Si4+, and one O2- atom. The N–O bond length is 1.52 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.44 Å. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to two Pr3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.42 Å. In the eleventh N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+ and three Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Pr3+, two Si4+, and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventeenth N3- site, N3- is bonded in a distorted T-shaped geometry to two Pr3+ and one Si4+ atom. In the eighteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Pr3+, one Si4+, and one O2- atom. The N–O bond length is 1.49 Å. In the twentieth N3- site, N3- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-first N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+, one Si4+, and one O2- atom. The N–O bond length is 1.68 Å. In the twenty-second N3- site, N3- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one N3- atom. The N–N bond length is 1.69 Å. In the twenty-third N3- site, N3- is bonded in a distorted T-shaped geometry to one Pr3+ and two Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded in a 3-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Pr3+, two Si4+, and one O2- atom. The N–O bond length is 1.48 Å. In the twenty-sixth N3- site, N3- is bonded in a 5-coordinate geometry to two Pr3+, one Si4+, and two N3- atoms. In the twenty-seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one N3- atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Pr3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+, one Si4+, and one N3- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one N3- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to four Pr3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one N3- a« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-735924

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; Pr16Si16N27Cl3O14; Cl-N-O-Pr-Si

OSTI Identifier:

1287848

DOI:

https://doi.org/10.17188/1287848