Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Te”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KPrTe4 by Materials Project

KPrTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Te+1.25- atoms. All K–Te bond lengths are 3.71 Å. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent Te+1.25- atoms. All Pr–Te bond lengths are 3.31 Å. Te+1.25- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pr4+, and one Te+1.25- atom. The Te–Te bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3GeTe3 by Materials Project

Tl3GeTe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.34–3.88 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.41–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.33–4.24 Å. In the fourth Tl1+ site, Tl1+ is bonded in a distorted square pyramidal geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.34–3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.38–3.80 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.40–4.25 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ge–Te bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.61–2.63 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge3+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Te4O13 by Materials Project

Te4Nb2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Nb–O bond distances ranging from 1.84–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.16 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Nb–O bond distances ranging from 1.84–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.16 Å. There are eight inequivalent Te4+ sites. In the first 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 1.89–2.23 Å. In the second 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 1.90–2.27 Å. In the third 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 1.92–2.52 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.93 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.61 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.48 Å. In the seventh Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.40 Å. In the eighth 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 1.88–1.93 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Te4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to two Te4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Te4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTe2BrO5 by Materials Project

NdTe2O5Br crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.75 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.94 Å) and four longer (2.13 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 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 1.94–2.14 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. All Te–O bond lengths are 2.05 Å. All Te–Br bond lengths are 3.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTe2ClO5 by Materials Project

HoTe2O5Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HoTe2O5Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ho–O bond distances ranging from 2.28–2.36 Å. The Ho–Cl bond length is 2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.56 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.55 Å. The Te–Cl bond length is 3.20 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. The Te–Cl bond length is 3.14 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.92–2.35 Å. The Te–Cl bond length is 3.01 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.36 Å. The Te–Cl bond length is 3.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CuTe5Br2O13 by Materials Project

Dy2CuTe5O13Br2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.59 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.55 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.41 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.35 Å. The Te–Br bond length is 3.16 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.64 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.97 Å. There are a spread of Te–Br bond distances ranging from 3.25–3.48 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 1.89–2.19 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There is two shorter (1.91 Å) and one longer (1.98 Å) Te–O bond length. There are one shorter (3.14 Å) and one longer (3.24 Å) Te–Br bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, one Cu2+, and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, two Te4+, and one Br1- atom. The O–Br bond length is 3.38 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Cu2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Cu2+, and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to three Te4+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te4+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Te4O11 by Materials Project

Y2Te4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.58 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.57 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.59 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.59 Å. There are eight inequivalent Te4+ sites. In the first 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 1.90–2.61 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.35 Å. In the third Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.33 Å. In the fourth 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 1.90–2.60 Å. In the fifth 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 1.90–2.60 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.35 Å. In the seventh 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 1.90–2.60 Å. In the eighth Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.34 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Te4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Te4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Te4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe4Si3TeO12 by Materials Project

Be3Fe4Si3TeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.73 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the sixth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are one shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPrTe4 by Materials Project

RbPrTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Te+1.25- atoms. All Rb–Te bond lengths are 3.84 Å. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent Te+1.25- atoms. All Pr–Te bond lengths are 3.31 Å. Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Pr4+, and one Te+1.25- atom. The Te–Te bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Te4O11 by Materials Project

Mg3Te4O11 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.48 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.47 Å. There are eight inequivalent Te4+ sites. In the first 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 1.89–2.77 Å. In the second 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 1.91–2.81 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 1.92–2.83 Å. In the fourth 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 1.88–2.76 Å. In the fifth 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 1.89–2.19 Å. In the sixth 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 1.90–2.76 Å. In the seventh 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 1.89–2.19 Å. In the eighth 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 1.90–2.75 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Te4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TeH5SO10 by Materials Project

Na2H5TeSO10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. There are five inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids and edges with two equivalent NaO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one H, and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Te atom. In the third O site, O is bonded in a distorted tetrahedral geometry to one Na, two H, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Te atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Te atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the tenth O site, O is bonded in a water-like geometry to one Na and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Te(PO4)12 by Materials Project

Fe7Te(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Fe–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–35°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–34°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–35°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–37°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–35°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one P and one Te atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiTeP2O9 by Materials Project

NiP2TeO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.01–2.14 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–Ni bond length is 2.01 Å. The O–P bond length is 1.50 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–Ni bond length is 2.01 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–P bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. The O–P bond length is 1.51 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. The O–P bond length is 1.51 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. The O–Te bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.63 Å. In the nineteenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–Te bond length is 1.97 Å. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.56 Å. The O–Te bond length is 2.00 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.56 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–Te bond length is 1.94 Å. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.68 Å. In the twenty-eighth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.55 Å. The O–Te bond length is 1.99 Å. In the thirtieth O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.55 Å. In the thirty-first O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6IrI3 by Materials Project

IrTe6I3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three IrTe6I3 ribbons oriented in the (0, 0, 1) direction. Ir3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Ir–Te bond lengths are 2.69 Å. Te is bonded in a distorted rectangular see-saw-like geometry to one Ir3+, two equivalent Te, and one I1- atom. Both Te–Te bond lengths are 2.93 Å. The Te–I bond length is 3.12 Å. I1- is bonded in a distorted L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Te2H28RuO30 by Materials Project

Na6RuH28Te2O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.55 Å. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Ru is bonded to six O atoms to form RuO6 octahedra that share edges with two equivalent TeO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.76–2.05 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. Te is bonded to six O atoms to form TeO6 octahedra that share an edgeedge with one RuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.05 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the second O site, O is bonded in a water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to two H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ru atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ru, one H, and one Te atom. In the seventh O site, O is bonded to one Ru, two H, and one Te atom to form distorted corner-sharing OTeH2Ru tetrahedra. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two H and one Te atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three H and one Te atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ge2Te5Se3 by Materials Project

Ba4Ge2Te5Se3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.96 Å. There are a spread of Ba–Se bond distances ranging from 3.38–3.45 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.94 Å. There are a spread of Ba–Se bond distances ranging from 3.34–3.47 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.96 Å. There are a spread of Ba–Se bond distances ranging from 3.42–3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.94 Å. There are a spread of Ba–Se bond distances ranging from 3.39–3.54 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to two Te2- and two Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to three Te2- and one Se2- atom to form GeTe3Se tetrahedra that share a cornercorner with one SeBa4GeTe square pyramid. There are one shorter (2.60 Å) and two longer (2.61 Å) Ge–Te bond lengths. The Ge–Se bond length is 2.39 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+, one Ge4+, and two Se2- atoms. Both Te–Se bond lengths are 4.23 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+, one Ge4+, and one Se2- atom. The Te–Se bond length is 3.58 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+, one Ge4+, and one Te2- atom to form distorted SeBa4GeTe square pyramids that share a cornercorner with one GeTe3Se tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+, one Ge4+, and one Te2- atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+, one Ge4+, and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Te4ClO15 by Materials Project

Nb3Te4O15Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Nb–O bond distances ranging from 1.85–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.28 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.23 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. All Te–O bond lengths are 1.91 Å. The Te–Cl bond length is 3.30 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.34 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. The Te–Cl bond length is 3.22 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Te4+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Te(Mo2O15)3 by Materials Project

Ce2Mo6TeO43O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one oxygen molecule and one Ce2Mo6TeO43 ribbon oriented in the (-1, 1, 0) direction. In the Ce2Mo6TeO43 ribbon, there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.01–2.87 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.14–2.92 Å. There are six 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 1.71–2.36 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 1.71–2.39 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.54 Å. In the fourth 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 1.72–2.47 Å. In the fifth Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.57 Å. In the sixth 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 1.71–2.50 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are forty-three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a single-bond geometry to one Ce atom. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a linear geometry to one Ce and one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ce 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 two Mo atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. 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 bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.33 Å. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Ce and one O atom. The O–O bond length is 2.04 Å. In the nineteenth 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 twentieth 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 twenty-first O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Mo and one Te atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-third O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the thirty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Ce atom. In the fortieth O site, O is bonded in a single-bond geometry to one Ce atom. In the forty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the forty-second O site, O is bonded in a single-bond geometry to one Ce and one O atom. In the forty-third O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗