Materials Data on Nd3AlSi5N10O by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1715014· OSTI ID:1715014

Nd3AlSi5N10O crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to seven N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.38–2.90 Å. The Nd–O bond length is 2.75 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to seven N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.39–2.90 Å. The Nd–O bond length is 2.74 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Nd–N bond distances ranging from 2.57–2.72 Å. 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 1.85–1.91 Å. There are five inequivalent Si4+ sites. In the first 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 1.74–1.76 Å. In the second 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 1.72–1.81 Å. In the third 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 1.71–1.81 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.70 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O 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 1.71–1.73 Å. The Si–O bond length is 1.69 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Nd3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+, one Al3+, and two Si4+ atoms. In the third N3- site, N3- is bonded to two Nd3+, one Al3+, and one Si4+ atom to form distorted NNd2AlSi trigonal pyramids that share corners with two equivalent NNd2Si2 trigonal pyramids and edges with two NNd2AlSi trigonal pyramids. In the fourth N3- site, N3- is bonded to two Nd3+, one Al3+, and one Si4+ atom to form distorted NNd2AlSi trigonal pyramids that share corners with two equivalent NNd2Si2 trigonal pyramids and edges with two NNd2AlSi trigonal pyramids. In the fifth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing NNd2Si2 trigonal pyramids. In the sixth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing NNd2Si2 trigonal pyramids. In the seventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Nd3+ and two Si4+ atoms. 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 distorted bent 120 degrees geometry to three Nd3+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Nd3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two equivalent Si4+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1715014
• Report Number(s): mp-1173524
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-N-Nd-O-Si
Nd3AlSi5N10O
crystal structure