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DOE OSTI2020

Materials Data on Yb2Te(Mo3O23)2 by Materials Project

Yb2Te(Mo3O19)2(O2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Yb2Te(Mo3O19)2 sheet oriented in the (1, 0, 0) direction. In the Yb2Te(Mo3O19)2 sheet, Yb is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.62 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.22 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.31 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–2.14 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo, one Te, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two Mo and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoTeMo by Materials Project

MoCoTe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to four equivalent Co and one Te atom. There are two shorter (2.40 Å) and two longer (2.82 Å) Mo–Co bond lengths. The Mo–Te bond length is 2.66 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mo and four equivalent Te atoms. There are two shorter (2.59 Å) and two longer (2.69 Å) Co–Te bond lengths. Te is bonded in a 5-coordinate geometry to one Mo and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Pb5Se by Materials Project

Pb5Te4Se is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.24 Å) and two longer (3.31 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to five Te2- and one Se2- atom to form a mixture of corner and edge-sharing PbTe5Se octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (3.24 Å) and one longer (3.36 Å) Pb–Te bond lengths. The Pb–Se bond length is 3.22 Å. In the third Pb2+ site, Pb2+ is bonded to two Te2- and four equivalent Se2- atoms to form PbTe2Se4 octahedra that share corners with six PbTe6 octahedra and edges with twelve PbTe5Se octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.29 Å. All Pb–Se bond lengths are 3.24 Å. In the fourth Pb2+ site, Pb2+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form PbTe2Se4 octahedra that share corners with six PbTe6 octahedra and edges with twelve PbTe5Se octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.29 Å. All Pb–Se bond lengths are 3.24 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share a cornercorner with one SePb6 octahedra, corners with five TePb6 octahedra, and edges with twelve TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (3.24 Å) and one longer (3.31 Å) Te–Pb bond lengths. Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with two equivalent TePb6 octahedra, corners with four equivalent SePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni3Te5 by Materials Project

Ta2Ni3Te5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta2Ni3Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to five Te2- atoms to form TaTe5 square pyramids that share a cornercorner with one TaTe5 square pyramid, corners with two equivalent NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with five NiTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.90 Å. In the second Ta3+ site, Ta3+ is bonded to five Te2- atoms to form TaTe5 square pyramids that share a cornercorner with one TaTe5 square pyramid, corners with two equivalent NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with five NiTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.91 Å. There are three inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with two equivalent TaTe5 square pyramids, corners with three NiTe4 tetrahedra, edges with three TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.75 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form distorted NiTe4 tetrahedra that share corners with four NiTe4 tetrahedra and edges with four TaTe5 square pyramids. There are two shorter (2.55 Å) and two longer (2.58 Å) Ni–Te bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with two equivalent TaTe5 square pyramids, corners with three NiTe4 tetrahedra, edges with three TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.77 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Ni+1.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two Ni+1.33+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two Ni+1.33+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ta3+ and two equivalent Ni+1.33+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ag3SbTe6 by Materials Project

AgAg2SbTe4(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two silver molecules; four tellurium molecules; and one Ag2SbTe4 sheet oriented in the (0, 0, 1) direction. In the Ag2SbTe4 sheet, Ag1+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Ag–Te bond lengths are 2.66 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te1- atoms. All Sb–Te bond lengths are 3.01 Å. Te1- is bonded in a 3-coordinate geometry to one Ag1+, one Sb3+, and one Te1- atom. The Te–Te bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Te by Materials Project

Cd3Te is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent Te atoms to form distorted CdCd8Te4 cuboctahedra that share corners with twelve equivalent CdCd8Te4 cuboctahedra, edges with eight equivalent CdCd8Te4 cuboctahedra, edges with eight equivalent TeCd12 cuboctahedra, faces with four equivalent TeCd12 cuboctahedra, and faces with ten equivalent CdCd8Te4 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.41 Å) Cd–Cd bond lengths. All Cd–Te bond lengths are 3.41 Å. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to eight equivalent Cd and four equivalent Te atoms. All Cd–Te bond lengths are 3.20 Å. Te is bonded to twelve Cd atoms to form TeCd12 cuboctahedra that share corners with four equivalent TeCd12 cuboctahedra, edges with eight equivalent TeCd12 cuboctahedra, edges with sixteen equivalent CdCd8Te4 cuboctahedra, faces with four equivalent TeCd12 cuboctahedra, and faces with eight equivalent CdCd8Te4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SnTe3 by Materials Project

Cs3SnTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.79–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–3.97 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.40 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Sn–Te bond distances ranging from 2.78–2.81 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sn3+ atom. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Cs1+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTeRh by Materials Project

RhBiTe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh is bonded to three equivalent Bi and three equivalent Te atoms to form RhBi3Te3 octahedra that share corners with twelve equivalent RhBi3Te3 octahedra, corners with three equivalent BiTeRh3 trigonal pyramids, and corners with three equivalent TeBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. All Rh–Bi bond lengths are 2.76 Å. All Rh–Te bond lengths are 2.70 Å. Bi is bonded to three equivalent Rh and one Te atom to form distorted BiTeRh3 trigonal pyramids that share corners with three equivalent RhBi3Te3 octahedra, corners with six equivalent BiTeRh3 trigonal pyramids, and corners with nine equivalent TeBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Te bond length is 2.95 Å. Te is bonded to three equivalent Rh and one Bi atom to form distorted TeBiRh3 trigonal pyramids that share corners with three equivalent RhBi3Te3 octahedra, corners with six equivalent TeBiRh3 trigonal pyramids, and corners with nine equivalent BiTeRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SbTe by Materials Project

Ce2SbTe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Sb and four equivalent Te atoms to form a mixture of edge and corner-sharing CeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Sb bond lengths are 3.18 Å. All Ce–Te bond lengths are 3.18 Å. In the second Ce site, Ce is bonded to four equivalent Sb and two equivalent Te atoms to form CeSb4Te2 octahedra that share corners with six equivalent CeSb4Te2 octahedra and edges with twelve CeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Sb bond lengths are 3.18 Å. Both Ce–Te bond lengths are 3.18 Å. Sb is bonded to six Ce atoms to form SbCe6 octahedra that share corners with six equivalent SbCe6 octahedra, edges with four equivalent SbCe6 octahedra, and edges with eight equivalent TeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Te is bonded to six Ce atoms to form TeCe6 octahedra that share corners with six equivalent TeCe6 octahedra, edges with four equivalent TeCe6 octahedra, and edges with eight equivalent SbCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaU(Te3O8)2 by Materials Project

NaU(Te3O8)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.54 Å. U5+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share edges with six equivalent TeO5 square pyramids. There are two shorter (1.85 Å) and six longer (2.44 Å) U–O bond lengths. Te+4.33+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with six equivalent TeO5 square pyramids and an edgeedge with one UO8 hexagonal bipyramid. There are a spread of Te–O bond distances ranging from 1.93–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Te+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one U5+ and two equivalent Te+4.33+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Te(PO7)2 by Materials Project

Rb3Te(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.35 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.24 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Rb and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one Te atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Rb and one Te atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to two Rb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te16Rh9 by Materials Project

Rh9Te16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Rh+3.56+ sites. In the first Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Rh–Te bond distances ranging from 2.65–2.72 Å. In the second Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Rh–Te bond distances ranging from 2.66–2.69 Å. In the third Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Rh–Te bond distances ranging from 2.65–2.71 Å. In the fourth Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and face-sharing RhTe6 octahedra. There are a spread of Rh–Te bond distances ranging from 2.66–2.74 Å. In the fifth Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of face and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Rh–Te bond distances ranging from 2.72–2.77 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Rh+3.56+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Rh+3.56+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Rh+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Te5O13 by Materials Project

Yb2Te5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one TeO4 tetrahedra, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.28–2.40 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO6 octahedra, corners with two equivalent TeO4 tetrahedra, an edgeedge with one YbO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Yb–O bond distances ranging from 2.26–2.54 Å. There are five inequivalent Te4+ sites. In the first 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 1.87–1.97 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form TeO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Te–O bond distances ranging from 1.84–1.89 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–2.87 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.54 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.99 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaTe2Pd by Materials Project

PaPdTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a distorted body-centered cubic geometry to six equivalent Pd and eight equivalent Te atoms. All Pa–Pd bond lengths are 3.65 Å. All Pa–Te bond lengths are 3.16 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Pa and eight equivalent Te atoms. All Pd–Te bond lengths are 3.16 Å. Te is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGdTe2 by Materials Project

YbGdTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Te atoms to form YbTe6 octahedra that share corners with six equivalent GdTe6 octahedra, edges with six equivalent YbTe6 octahedra, and edges with six equivalent GdTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Te bond lengths are 3.14 Å. Gd is bonded to six equivalent Te atoms to form GdTe6 octahedra that share corners with six equivalent YbTe6 octahedra, edges with six equivalent YbTe6 octahedra, and edges with six equivalent GdTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Te bond lengths are 3.15 Å. Te is bonded to three equivalent Yb and three equivalent Gd atoms to form a mixture of corner and edge-sharing TeYb3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Te(Mo3O23)2 by Materials Project

Nd2Te(MoO7)6(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules and one Nd2Te(MoO7)6 ribbon oriented in the (-1, 1, 0) direction. In the Nd2Te(MoO7)6 ribbon, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.20–2.78 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.51 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) O–O bond length. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a linear geometry to one Nd and one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the seventeenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(FeTe)2 by Materials Project

KFe2Te2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Te atoms. All K–Te bond lengths are 3.58 Å. Fe is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Te atoms. All Fe–Fe bond lengths are 2.74 Å. All Fe–Te bond lengths are 2.64 Å. Te is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgTe3 by Materials Project

AgTe3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag3+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Ag–Te bond lengths are 2.71 Å. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted single-bond geometry to one Ag3+ and one Te1- atom. The Te–Te bond length is 3.63 Å. In the second Te1- site, Te1- is bonded to six Te1- atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗