Materials Data on SrNd3AlCuO8 by Materials Project
SrNd3CuAlO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one CuO4 trigonal pyramid, an edgeedge with one NdO6 pentagonal pyramid, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Sr–O bond distances ranging from 2.52–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.06 Å. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.93 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.54 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.51 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.85 Å. In the sixth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, a cornercorner with one CuO4 trigonal pyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one AlO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one NdO6 pentagonal pyramid, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NdO6 pentagonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CuO4 trigonal pyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one NdO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Nd3+, one Cu2+, and one Al3+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with two equivalent OSr2Nd2 tetrahedra, a cornercorner with one OSrNd2Cu trigonal pyramid, and an edgeedge with one ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded to two Sr2+ and two Nd3+ atoms to form distorted OSr2Nd2 tetrahedra that share corners with two equivalent ONd4 tetrahedra, corners with two equivalent OSrNd2Cu trigonal pyramids, and an edgeedge with one OSr2Nd2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Nd3+, one Cu2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Nd3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded to one Sr2+, two Nd3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSrNd2Cu trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, two Nd3+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Nd3+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the thirteenth O2- site, O2- is bonded to two Sr2+ and two Nd3+ atoms to form OSr2Nd2 tetrahedra that share corners with two equivalent ONd4 tetrahedra, a cornercorner with one OSrNd2Cu trigonal pyramid, and an edgeedge with one OSr2Nd2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the fifteenth O2- site, O2- is bonded to four Nd3+ atoms to form distorted ONd4 tetrahedra that share corners with two equivalent OSr2Nd2 tetrahedra, an edgeedge with one ONd4 tetrahedra, and an edgeedge with one OSrNd2Cu trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Al3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1282531
- Report Number(s):
- mp-674897
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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