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DOE OSTI2020

Materials Data on Li4Fe2Cu3Te3O16 by Materials Project

Li4Fe2Cu3Te3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO6 octahedra and corners with five TeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–O bond distances ranging from 1.81–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TeO6 octahedra, corners with two CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–75°. There are a spread of Li–O bond distances ranging from 1.86–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four TeO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.61 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.39 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.45 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.27 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Te–O bond distances ranging from 2.03–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom to form distorted corner-sharing OLiFeCuTe trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Fe3+, and two Cu2+ atoms to form distorted OLiFeCu2 tetrahedra that share corners with two equivalent OLiCu2Te tetrahedra, a cornercorner with one OLiFeCuTe trigonal pyramid, and an edgeedge with one OLiCu2Te tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Cu2+, and one Te+5.33+ atom to form distorted OLiCu2Te tetrahedra that share corners with five OLiCu2Te tetrahedra and an edgeedge with one OLiFeCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Cu2+, and one Te+5.33+ atom to form distorted OLiCu2Te tetrahedra that share corners with five OLiFeCu2 tetrahedra and a cornercorner with one OLiFeCuTe trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu2+, and two Te+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Te+5.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom to form distorted OLiFeCuTe tetrahedra that share corners with two OLiCu2Te tetrahedra, corners with two equivalent OLiFeCuTe trigonal pyramids, and an edgeedge with one OLiFeCuTe tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom to form distorted OLiFeCuTe tetrahedra that share corners with two OLiCu2Te tetrahedra, a cornercorner with one OLiFeCuTe trigonal pyramid, and an edgeedge with one OLiFeCuTe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cu2+, and two Te+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Te+5.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu2+, and one Te+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.15 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.16 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.14 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.57 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.94 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.95 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.58 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. There are twenty-four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.82 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the seventh Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the eighth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the ninth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. In the tenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the eleventh Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the twelfth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the thirteenth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.83 Å. In the fourteenth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fifteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the sixteenth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the seventeenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the eighteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.85 Å. In the nineteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the twentieth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the twenty-first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the twenty-second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the twenty-third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the twenty-fourth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two

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 Te2I by Materials Project

TeITe crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four TeITe ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a rectangular see-saw-like geometry to two equivalent Te and two equivalent I atoms. Both Te–Te bond lengths are 2.92 Å. Both Te–I bond lengths are 3.09 Å. In the second Te site, Te is bonded in a distorted trigonal non-coplanar geometry to three Te atoms. The Te–Te bond length is 2.96 Å. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. Both Te–Te bond lengths are 2.90 Å. In the fourth Te site, Te is bonded in a square co-planar geometry to two equivalent Te and two equivalent I atoms. Both Te–I bond lengths are 3.14 Å. There are two inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Te atoms. In the second I site, I is bonded in an L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U7(Te12O35)2 by Materials Project

U7(Te12O35)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to eight O atoms to form distorted UO8 hexagonal bipyramids that share edges with two equivalent TeO5 square pyramids. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. In the second U site, U is bonded to eight O atoms to form distorted UO8 hexagonal bipyramids that share edges with six equivalent TeO5 square pyramids. There are two shorter (1.83 Å) and six longer (2.46 Å) U–O bond lengths. In the third U site, U is bonded to eight O atoms to form distorted UO8 hexagonal bipyramids that share edges with four TeO5 square pyramids. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted TeO5 square pyramids that share corners with three TeO5 square pyramids and edges with two UO8 hexagonal bipyramids. There are a spread of Te–O bond distances ranging from 1.91–2.40 Å. In the second Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.91–2.66 Å. In the third Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.48 Å. In the fourth Te site, Te is bonded to five O atoms to form distorted TeO5 square pyramids that share corners with three TeO5 square pyramids and edges with two UO8 hexagonal bipyramids. There are a spread of Te–O bond distances ranging from 1.92–2.40 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one U and two Te atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one U and two Te atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one U and two Te atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three equivalent Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to three Te atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one U and two equivalent Te atoms. In the tenth O site, O is bonded in a single-bond geometry to one U atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one U and two Te atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one U and two Te atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Te9I4O by Materials Project

Ti4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Ti4Te9OI4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five Te+1.11-, one O2-, and one I1- atom. There are a spread of Ti–Te bond distances ranging from 2.80–2.98 Å. The Ti–O bond length is 2.07 Å. The Ti–I bond length is 2.76 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five Te+1.11-, one O2-, and one I1- atom. There are a spread of Ti–Te bond distances ranging from 2.80–2.98 Å. The Ti–O bond length is 2.07 Å. The Ti–I bond length is 2.75 Å. There are five inequivalent Te+1.11- sites. In the first Te+1.11- site, Te+1.11- is bonded in a 6-coordinate geometry to four Ti4+ and two equivalent O2- atoms. There are one shorter (3.16 Å) and one longer (3.17 Å) Te–O bond lengths. In the second Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+, one Te+1.11-, and one I1- atom. The Te–Te bond length is 2.76 Å. The Te–I bond length is 3.58 Å. In the third Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+ atoms. In the fourth Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+ atoms. In the fifth Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+ and one Te+1.11- atom. O2- is bonded in a 4-coordinate geometry to four Ti4+ and two equivalent Te+1.11- atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Ti4+ and one Te+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb24Ge7Te48 by Materials Project

(Nb3GeTe6)4(Nb4GeTe8)3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Nb3GeTe6 sheets oriented in the (0, 1, 0) direction and two Nb4GeTe8 sheets oriented in the (0, 1, 0) direction. In each Nb3GeTe6 sheet, there are six inequivalent Nb+2.83+ sites. In the first Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.84–2.96 Å. In the second Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the third Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.96 Å. In the fourth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. In the fifth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.92 Å. In the sixth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.92 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.81–2.87 Å. In the second Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) Ge–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In each Nb4GeTe8 sheet, there are twelve inequivalent Nb+2.83+ sites. In the first Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.86 Å. In the second Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.93 Å. In the third Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–3.00 Å. In the fourth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.97 Å. In the fifth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.91 Å. In the sixth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.80–3.00 Å. In the seventh Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.90 Å. In the eighth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.91 Å. In the ninth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.89 Å. In the tenth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.84–2.98 Å. In the eleventh Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.98 Å. In the twelfth Nb+2.83+ site, Nb+2.83+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.85–2.96 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.87 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded in a distorted square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.90 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.80 Å) and two longer (2.84 Å) Ge–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.83+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.83+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta20Te5S3 by Materials Project

Ta20Te5S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form TaTa12 cuboctahedra that share corners with two equivalent TaTa12 cuboctahedra, corners with two equivalent STa5 trigonal bipyramids, an edgeedge with one TaTa12 cuboctahedra, and a faceface with one TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.73–3.16 Å. In the second Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. The Ta–S bond length is 2.56 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to one Te and two S atoms. The Ta–Te bond length is 2.85 Å. There are one shorter (2.51 Å) and one longer (2.75 Å) Ta–S bond lengths. In the fourth Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.79 Å) and one longer (2.98 Å) Ta–Te bond lengths. The Ta–S bond length is 2.55 Å. In the fifth Ta site, Ta is bonded in a distorted linear geometry to two equivalent Te atoms. Both Ta–Te bond lengths are 2.79 Å. In the sixth Ta site, Ta is bonded in a single-bond geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 3.19 Å. The Ta–S bond length is 2.47 Å. In the seventh Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta and two Te atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Ta–Te bond lengths. In the eighth Ta site, Ta is bonded in a 2-coordinate geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 2.84 Å. The Ta–S bond length is 2.48 Å. In the ninth Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 2.96 Å. The Ta–S bond length is 2.49 Å. In the tenth Ta site, Ta is bonded in a single-bond geometry to three equivalent Ta and one S atom. The Ta–S bond length is 2.62 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.88 Å) and one longer (3.10 Å) Ta–Te bond lengths. The Ta–S bond length is 2.60 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 6-coordinate geometry to six Ta atoms. In the second S site, S is bonded to five Ta atoms to form distorted STa5 trigonal bipyramids that share corners with four equivalent TaTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTe7SeCl6 by Materials Project

HfTe5SeCl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four HfTe5SeCl6 clusters. In each HfTe5SeCl6 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.43–2.49 Å. There are five inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.35 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.34 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Se2- atom. The Te–Se bond length is 2.55 Å. In the fourth Te+0.57+ site, Te+0.57+ is bonded in a distorted linear geometry to one Se2- and one Cl1- atom. The Te–Se bond length is 2.59 Å. The Te–Cl bond length is 3.26 Å. In the fifth Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. Se2- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7RuI6 by Materials Project

Ru(Te)2Te5I6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ruthenium molecules, four tellurium molecules, and one Te5I6 cluster. In the Te5I6 cluster, there are five inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted bent 120 degrees geometry to two I1- atoms. There are one shorter (3.43 Å) and one longer (3.68 Å) Te–I bond lengths. In the second Te+0.57+ site, Te+0.57+ is bonded in a bent 120 degrees geometry to two I1- atoms. There are one shorter (3.50 Å) and one longer (3.56 Å) Te–I bond lengths. In the third Te+0.57+ site, Te+0.57+ is bonded in a 1-coordinate geometry to one I1- atom. The Te–I bond length is 3.58 Å. In the fourth Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.97–3.17 Å. In the fifth Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.93–3.32 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.57+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.57+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to two Te+0.57+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Te22 by Materials Project

Cs3Te22 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te+0.14- atoms. All Cs–Te bond lengths are 3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.13–4.37 Å. There are four inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Te+0.14- atoms. There are one shorter (2.82 Å) and one longer (2.84 Å) Te–Te bond lengths. In the second Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.46 Å) and one longer (3.48 Å) Te–Te bond lengths. In the third Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two equivalent Cs1+ and five Te+0.14- atoms. There are two shorter (3.01 Å) and one longer (3.11 Å) Te–Te bond lengths. In the fourth Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Cu2Te7 by Materials Project

Gd3Cu2Te7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Te+1.86- atoms. There are a spread of Gd–Te bond distances ranging from 3.05–3.28 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Te+1.86- atoms. There are a spread of Gd–Te bond distances ranging from 3.00–3.28 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Te+1.86- atoms. There are a spread of Gd–Te bond distances ranging from 3.05–3.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted tetrahedral geometry to four Te+1.86- atoms. There are a spread of Cu–Te bond distances ranging from 2.61–2.73 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four Te+1.86- atoms. There are a spread of Cu–Te bond distances ranging from 2.54–2.68 Å. There are six inequivalent Te+1.86- sites. In the first Te+1.86- site, Te+1.86- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the second Te+1.86- site, Te+1.86- is bonded to four Gd3+ and one Cu2+ atom to form a mixture of edge and corner-sharing TeGd4Cu trigonal bipyramids. In the third Te+1.86- site, Te+1.86- is bonded in a 6-coordinate geometry to four Gd3+ and two Cu2+ atoms. In the fourth Te+1.86- site, Te+1.86- is bonded to four Gd3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing TeGd4Cu trigonal bipyramids. In the fifth Te+1.86- site, Te+1.86- is bonded in a 4-coordinate geometry to two Gd3+ and two Cu2+ atoms. In the sixth Te+1.86- site, Te+1.86- is bonded in a 4-coordinate geometry to four Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2GeTe5 by Materials Project

Tl2GeTe5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight Te+0.80- atoms. There are four shorter (3.46 Å) and four longer (3.65 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are four shorter (3.61 Å) and four longer (3.93 Å) Tl–Te bond lengths. Ge2+ is bonded to four Te+0.80- atoms to form edge-sharing GeTe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.69 Å) Ge–Te bond lengths. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four equivalent Tl1+ and two equivalent Te+0.80- atoms. Both Te–Te bond lengths are 2.96 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted rectangular see-saw-like geometry to four Te+0.80- atoms. Both Te–Te bond lengths are 3.14 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to four Tl1+, one Ge2+, and one Te+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6NaCu3Te14 by Materials Project

NaBa6Cu3Te14 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Te+1.14- atoms to form NaTe6 octahedra that share edges with six equivalent CuTe4 tetrahedra and faces with two equivalent NaTe6 octahedra. All Na–Te bond lengths are 3.36 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Te+1.14- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–3.70 Å. Cu1+ is bonded to four Te+1.14- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with two equivalent NaTe6 octahedra. There are two shorter (2.62 Å) and two longer (2.73 Å) Cu–Te bond lengths. There are four inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, two equivalent Cu1+, and two equivalent Te+1.14- atoms. Both Te–Te bond lengths are 3.28 Å. In the second Te+1.14- site, Te+1.14- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing TeBa6 pentagonal pyramids. In the third Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu1+, and two Te+1.14- atoms. The Te–Te bond length is 2.96 Å. In the fourth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Te+1.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(CoTe)2 by Materials Project

Ta(CoTe)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta(CoTe)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to eight Co and two equivalent Te atoms. There are four shorter (2.56 Å) and four longer (2.84 Å) Ta–Co bond lengths. Both Ta–Te bond lengths are 2.87 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to eight Co and three Te atoms. There are four shorter (2.64 Å) and four longer (2.71 Å) Ta–Co bond lengths. There are one shorter (2.82 Å) and two longer (3.02 Å) Ta–Te bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are a spread of Co–Co bond distances ranging from 2.56–2.86 Å. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are one shorter (2.60 Å) and one longer (2.84 Å) Co–Co bond lengths. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are one shorter (2.56 Å) and one longer (2.60 Å) Co–Co bond lengths. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are one shorter (2.64 Å) and one longer (2.71 Å) Co–Ta bond lengths. The Co–Co bond length is 2.86 Å. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to one Ta and four Co atoms. In the second Te site, Te is bonded in a 6-coordinate geometry to two Ta, two Co, and two equivalent Te atoms. There are one shorter (3.25 Å) and one longer (3.33 Å) Te–Te bond lengths. In the third Te site, Te is bonded in a 4-coordinate geometry to four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sb(TeO4)3 by Materials Project

Li4Sb(TeO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.59 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Sb–O bond distances ranging from 1.99–2.14 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Te–O bond distances ranging from 1.94–2.05 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.99–2.13 Å. In the third Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 2.05–2.21 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and two Te atoms to form distorted OLi2Te2 tetrahedra that share corners with four OLi2SbTe tetrahedra and edges with two OLi2Te2 tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one Sb, and one Te atom. In the third O site, O is bonded to two Li, one Sb, and one Te atom to form distorted OLi2SbTe tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, an edgeedge with one OLi2Te2 tetrahedra, and an edgeedge with one OLi2SbTe trigonal pyramid. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li and two Te atoms. In the fifth O site, O is bonded to two Li, one Sb, and one Te atom to form a mixture of distorted edge and corner-sharing OLi2SbTe trigonal pyramids. In the sixth O site, O is bonded to two Li and two Te atoms to form distorted OLi2Te2 tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, an edgeedge with one OLi2SbTe tetrahedra, and an edgeedge with one OLi2SbTe trigonal pyramid. In the seventh O site, O is bonded in a 4-coordinate geometry to two Li and two Te atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Li, one Sb, and one Te atom. In the ninth O site, O is bonded to two Li and two Te atoms to form distorted OLi2Te2 tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, and edges with two OLi2Te2 tetrahedra. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one Sb, and one Te atom. In the eleventh O site, O is bonded to two Li, one Sb, and one Te atom to form distorted OLi2SbTe tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, and edges with two OLi2Te2 tetrahedra. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Li and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V(TeO4)3 by Materials Project

Li4V(TeO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.41 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Te–O bond distances ranging from 1.90–2.11 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.51 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Te–O bond distances ranging from 2.00–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with four OLi2Te2 trigonal pyramids and an edgeedge with one OLi2VTe trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one V4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2VTe trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Te5 by Materials Project

Pr2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Pr2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine Te+1.60- atoms. There are a spread of Pr–Te bond distances ranging from 3.31–3.38 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine Te+1.60- atoms. There are a spread of Pr–Te bond distances ranging from 3.29–3.40 Å. There are five inequivalent Te+1.60- sites. In the first Te+1.60- site, Te+1.60- is bonded in a 6-coordinate geometry to two equivalent Pr4+ and four equivalent Te+1.60- atoms. All Te–Te bond lengths are 3.16 Å. In the second Te+1.60- site, Te+1.60- is bonded in a 6-coordinate geometry to two equivalent Pr4+ and four equivalent Te+1.60- atoms. In the third Te+1.60- site, Te+1.60- is bonded in a 8-coordinate geometry to four equivalent Pr4+ and four equivalent Te+1.60- atoms. All Te–Te bond lengths are 3.16 Å. In the fourth Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to five Pr4+ atoms. In the fifth Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to five Pr4+ atoms.

36 MATERIALS SCIENCE↗