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DOE OSTI2020

Materials Data on NaCeAgTe4 by Materials Project

NaCeAgTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.29 Å) and four longer (3.63 Å) Na–Te bond lengths. Ce4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are eight shorter (3.29 Å) and one longer (3.32 Å) Ce–Te bond lengths. Ag3+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing AgTe4 tetrahedra. All Ag–Te bond lengths are 2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ce4+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te2- site, Te2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Ag3+ atoms.

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Materials Data on La3Te4Br by Materials Project

La3Te4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Te2- and one Br1- atom. There are a spread of La–Te bond distances ranging from 3.32–3.41 Å. The La–Br bond length is 3.14 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Te2- and one Br1- atom. There are a spread of La–Te bond distances ranging from 3.31–3.37 Å. The La–Br bond length is 3.16 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Br1- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.40 Å. Both La–Br bond lengths are 3.08 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Br1- atoms. Both Te–Br bond lengths are 3.65 Å. In the second Te2- site, Te2- is bonded to five La3+ atoms to form distorted edge-sharing TeLa5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Br1- atoms. Both Te–Br bond lengths are 3.66 Å. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five La3+ atoms. Br1- is bonded in a 4-coordinate geometry to four La3+ and four Te2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BiSbTe2 by Materials Project

SbBiSbTe3Bi2SbTe3 is MAX Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one antimony molecule; one Bi2SbTe3 sheet oriented in the (0, 0, 1) direction; and one BiSbTe3 sheet oriented in the (0, 0, 1) direction. In the Bi2SbTe3 sheet, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent BiTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.07 Å) and three longer (3.33 Å) Bi–Te bond lengths. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.75 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SbTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.04 Å) and three longer (3.22 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi1+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeBi3Sb3 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi1+ and three equivalent Sb3+ atoms. In the BiSbTe3 sheet, Bi1+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent BiTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.08 Å) and three longer (3.30 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SbTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.04 Å) and three longer (3.25 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi1+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeBi3Sb3 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi1+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms.

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Materials Data on Sc6MnTe2 by Materials Project

Sc6MnTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Sc–Mn bond lengths are 2.65 Å. Both Sc–Te bond lengths are 3.03 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Mn and four equivalent Te atoms. The Sc–Mn bond length is 2.94 Å. All Sc–Te bond lengths are 3.09 Å. Mn is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.

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Materials Data on Fe3Te by Materials Project

Fe3Te is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Te atoms. All Fe–Fe bond lengths are 2.61 Å. All Fe–Te bond lengths are 2.61 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six equivalent Te atoms. All Fe–Te bond lengths are 3.01 Å. Te is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.

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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.

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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↗
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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°.

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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.

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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.

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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↗
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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°.

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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↗
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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.

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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.

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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.

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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.

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