Materials Data on Na2SrNd2Ti5O15 by Materials Project
Na2SrNd2Ti5O15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–3.09 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.75 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. There are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.72 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.71 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.70 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.69 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.70 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nd3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Nd3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Nd3+, and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Nd3+, and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Sr2+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Sr2+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nd3+, and two equivalent Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Nd3+, and two Ti4+ atoms.
- 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:
- 1263476
- Report Number(s):
- mp-532802
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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