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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaTe2 by Materials Project

LaTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are five shorter (3.34 Å) and four longer (3.42 Å) La–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing TeLa5 trigonal bipyramids. In the second Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTe by Materials Project

LaTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing LaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Te bond lengths are 3.24 Å. Te2- is bonded to six equivalent La2+ atoms to form a mixture of corner and edge-sharing TeLa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Te3 by Materials Project

La2Te3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight Te2- atoms to form a mixture of distorted corner, edge, and face-sharing LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.23–3.50 Å. In the second La3+ site, La3+ is bonded to eight Te2- atoms to form a mixture of distorted corner, edge, and face-sharing LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.25–3.44 Å. In the third La3+ site, La3+ is bonded to eight Te2- atoms to form a mixture of distorted corner, edge, and face-sharing LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.26–3.47 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Te2- site, Te2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing TeLa5 square pyramids. In the third Te2- site, Te2- is bonded to five La3+ atoms to form a mixture of distorted corner, edge, and face-sharing TeLa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Te4 by Materials Project

La3Te4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La+2.67+ is bonded to eight equivalent Te2- atoms to form a mixture of distorted face, edge, and corner-sharing LaTe8 hexagonal bipyramids. There are four shorter (3.28 Å) and four longer (3.43 Å) La–Te bond lengths. Te2- is bonded to six equivalent La+2.67+ atoms to form a mixture of distorted face, edge, and corner-sharing TeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTe by Materials Project

LaTe is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All La–Te bond lengths are 3.41 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent La2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTe3 by Materials Project

LaTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four LaTe3 sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a 5-coordinate geometry to five Te1- atoms. There are one shorter (3.21 Å) and four longer (3.30 Å) La–Te bond lengths. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Te1- site, Te1- is bonded in a distorted single-bond geometry to one La3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å. In the third Te1- site, Te1- is bonded in a distorted square co-planar geometry to four equivalent Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTe2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTe3 by Materials Project

LaTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaTe3 sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.42 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.14 Å. In the third Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTe2 by Materials Project

LaTe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.54 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.55 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.34–3.45 Å. There are six inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four La3+ and four Te+1.50- atoms. There are two shorter (3.05 Å) and two longer (3.48 Å) Te–Te bond lengths. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to four La3+ and four equivalent Te+1.50- atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to four La3+ and four equivalent Te+1.50- atoms. In the fourth Te+1.50- site, Te+1.50- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing TeLa5 trigonal bipyramids. In the fifth Te+1.50- site, Te+1.50- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing TeLa5 trigonal bipyramids. In the sixth Te+1.50- site, Te+1.50- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing TeLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Te5 by Materials Project

La2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two La2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of La–Te bond distances ranging from 3.31–3.43 Å. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.43 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two equivalent La2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.17 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two equivalent La2+ and four equivalent Te+0.80- atoms. In the third Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to four equivalent La2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.17 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five La2+ atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five La2+ atoms.

36 MATERIALS SCIENCE↗