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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are eight shorter (2.54 Å) and six longer (2.93 Å) La–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent La3+ and eight equivalent F1- atoms. All F–F bond lengths are 2.54 Å. In the second F1- site, F1- is bonded to four equivalent La3+ and four equivalent F1- atoms to form a mixture of face, edge, and corner-sharing FLa4F4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of La–F bond distances ranging from 2.39–2.98 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of La–F bond distances ranging from 2.39–2.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to six La3+ and six equivalent F1- atoms to form face-sharing FLa6F6 cuboctahedra. All F–F bond lengths are 2.57 Å. In the second F1- site, F1- is bonded in a trigonal planar geometry to three La3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four La3+ and one F1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve F1- atoms to form LaF12 cuboctahedra that share corners with four equivalent LaF12 cuboctahedra, corners with eight equivalent FLa4F8 cuboctahedra, corners with sixteen equivalent FLa4F4 tetrahedra, edges with eight equivalent LaF12 cuboctahedra, edges with eight equivalent FLa4F4 tetrahedra, faces with four equivalent LaF12 cuboctahedra, and faces with six equivalent FLa4F8 cuboctahedra. There are eight shorter (2.56 Å) and four longer (2.75 Å) La–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent La3+ and four equivalent F1- atoms to form distorted FLa4F4 tetrahedra that share corners with eight equivalent LaF12 cuboctahedra, corners with eight equivalent FLa4F8 cuboctahedra, corners with eight equivalent FLa4F4 tetrahedra, edges with four equivalent LaF12 cuboctahedra, edges with four equivalent FLa4F8 cuboctahedra, edges with twelve equivalent FLa4F4 tetrahedra, and faces with six equivalent FLa4F4 tetrahedra. All F–F bond lengths are 2.56 Å. In the second F1- site, F1- is bonded to four equivalent La3+ and eight equivalent F1- atoms to form distorted FLa4F8 cuboctahedra that share corners with four equivalent FLa4F8 cuboctahedra, corners with eight equivalent LaF12 cuboctahedra, corners with sixteen equivalent FLa4F4 tetrahedra, edges with eight equivalent FLa4F8 cuboctahedra, edges with eight equivalent FLa4F4 tetrahedra, faces with four equivalent FLa4F8 cuboctahedra, and faces with six equivalent LaF12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.42–2.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve F1- atoms to form a mixture of face, edge, and corner-sharing LaF12 cuboctahedra. There are a spread of La–F bond distances ranging from 2.53–2.79 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.37–2.92 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing FLa4 tetrahedra. In the second F1- site, F1- is bonded in a 12-coordinate geometry to four La3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.43–2.65 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are five shorter (2.42 Å) and six longer (2.73 Å) La–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF2 by Materials Project

LaF2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All La–F bond lengths are 2.56 Å. F1- is bonded to four equivalent La2+ atoms to form a mixture of edge and corner-sharing FLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF by Materials Project

LaF is Wurtzite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to five equivalent F atoms to form a mixture of edge and corner-sharing LaF5 trigonal bipyramids. There are three shorter (2.50 Å) and two longer (2.78 Å) La–F bond lengths. F is bonded to five equivalent La atoms to form a mixture of edge and corner-sharing FLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗