Materials Data on Nd10Se14O by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1729500· OSTI ID:1729500

Nd10Se14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.18 Å. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Nd–Se bond distances ranging from 2.91–3.24 Å. The Nd–O bond length is 2.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to six Nd3+ atoms. In the second Se2- site, Se2- is bonded to six Nd3+ atoms to form SeNd6 octahedra that share corners with two equivalent SeNd6 octahedra, corners with two equivalent ONd4 tetrahedra, corners with six equivalent SeNd5 trigonal bipyramids, and faces with two equivalent SeNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourth Se2- site, Se2- is bonded to five Nd3+ atoms to form distorted SeNd5 trigonal bipyramids that share corners with three equivalent SeNd6 octahedra, corners with two equivalent ONd4 tetrahedra, a cornercorner with one SeNd5 trigonal bipyramid, edges with two equivalent SeNd5 trigonal bipyramids, and a faceface with one SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent SeNd6 octahedra and corners with eight equivalent SeNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

• 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: 1729500
• Report Number(s): mp-1202414
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-O-Se
Nd10Se14O
crystal structure