Materials Data on SrNdGaCuO5 by Materials Project

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

DOI:https://doi.org/10.17188/1740987· OSTI ID:1740987

SrNdCuGaO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.92 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.97 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.93–2.57 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ga–O bond distances ranging from 1.84–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–71°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Nd3+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent OSr2Nd2Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, edges with two equivalent OSr2Nd2Cu2 octahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent OSr2Nd2Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, edges with two equivalent OSr2Nd2Cu2 octahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.

• 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: 1740987
• Report Number(s): mp-1218135
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ga-Nd-O-Sr
SrNdGaCuO5
crystal structure