Materials Data on La39Se56 by Materials Project
La39Se56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-nine inequivalent La sites. In the first La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.00–3.28 Å. In the second La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.24 Å. In the third La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.25 Å. In the fourth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.24 Å. In the fifth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.07–3.24 Å. In the sixth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.07–3.24 Å. In the seventh La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.24 Å. In the eighth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.08–3.23 Å. In the ninth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. In the tenth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.98–3.28 Å. In the eleventh La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.98–3.25 Å. In the twelfth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. In the thirteenth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. In the fourteenth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.23 Å. In the fifteenth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.07–3.24 Å. In the sixteenth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.24 Å. In the seventeenth La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.91–3.46 Å. In the eighteenth La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 3.00–3.34 Å. In the nineteenth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.25 Å. In the twentieth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.24 Å. In the twenty-first La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.25 Å. In the twenty-second La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.00–3.28 Å. In the twenty-third La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.97–3.49 Å. In the twenty-fourth La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 3.00–3.35 Å. In the twenty-fifth La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.90–3.45 Å. In the twenty-sixth La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.92–3.28 Å. In the twenty-seventh La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 3.00–3.37 Å. In the twenty-eighth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.35 Å. In the twenty-ninth La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 3.03–3.26 Å. In the thirtieth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.02–3.33 Å. In the thirty-first La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.94–3.29 Å. In the thirty-second La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.95–3.48 Å. In the thirty-third La site, La is bonded to eight Se atoms to form a mixture of distorted face and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.96–3.32 Å. In the thirty-fourth La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.92–3.49 Å. In the thirty-fifth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.01–3.31 Å. In the thirty-sixth La site, La is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.33 Å. In the thirty-seventh La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.93–3.32 Å. In the thirty-eighth La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.93–3.32 Å. In the thirty-ninth La site, La is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of La–Se bond distances ranging from 2.92–3.36 Å. There are fifty-six inequivalent Se sites. In the first Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the third Se site, Se is bonded to six La atoms to form distorted SeLa6 octahedra that share corners with twelve SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, corners with two equivalent SeLa5 trigonal bipyramids, edges with five SeLa6 octahedra, an edgeedge with one SeLa5 trigonal bipyramid, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 15–53°. In the fourth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the fifth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the sixth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the seventh Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the eighth Se site, Se is bonded to six La atoms to form distorted SeLa6 octahedra that share corners with thirteen SeLa6 octahedra, corners with two SeLa5 trigonal bipyramids, edges with six SeLa6 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the tenth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the eleventh Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the thirteenth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the fourteenth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the fifteenth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the sixteenth Se site, Se is bonded to six La atoms to form distorted SeLa6 octahedra that share corners with eight SeLa6 octahedra, corners with four SeLa5 square pyramids, corners with three SeLa5 trigonal bipyramids, edges with two SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, edges with three SeLa5 trigonal bipyramids, faces with four SeLa6 octahedra, and a faceface with one SeLa5 square pyramid. The corner-sharing octahedra tilt angles range from 13–57°. In the seventeenth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the eighteenth Se site, Se is bonded to six La atoms to form a mixture of distorted face, edge, and corner-sharing SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the nineteenth Se site, Se is bonded to six La atoms to form distorted SeLa6 octahedra that share corners with fourteen SeLa6 octahedra, a cornerco
- 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:
- 1283981
- Report Number(s):
- mp-684726
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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