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DOE OSTI2020

Materials Data on TeAs(SeF3)2 by Materials Project

AsTe2Se4F9AsF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four trifluoroarsine molecules and two AsTe2Se4F9 sheets oriented in the (0, 0, 1) direction. In each AsTe2Se4F9 sheet, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. The Te–Se bond length is 2.65 Å. There are one shorter (1.97 Å) and one longer (2.54 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.76 Å. The Te–F bond length is 2.07 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to one Se+1.50- and one F1- atom. The Se–Se bond length is 2.41 Å. The Se–F bond length is 2.87 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to one Te4+, two Se+1.50-, and two F1- atoms. The Se–Se bond length is 2.45 Å. There are one shorter (2.89 Å) and one longer (3.21 Å) Se–F bond lengths. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Se–F bond length is 3.12 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. There are one shorter (1.80 Å) and one longer (2.47 Å) Se–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se+1.50- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one Se+1.50- atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one As5+, one Te4+, and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnTe by Materials Project

MnTe is Hausmannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Te2- atoms to form distorted MnTe6 octahedra that share corners with nine MnTe4 tetrahedra, edges with six MnTe6 octahedra, and a faceface with one MnTe4 tetrahedra. There are a spread of Mn–Te bond distances ranging from 2.76–3.15 Å. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with nine MnTe6 octahedra, corners with two equivalent MnTe4 tetrahedra, edges with two equivalent MnTe4 tetrahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Mn–Te bond distances ranging from 2.61–2.71 Å. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with nine MnTe6 octahedra, corners with two equivalent MnTe4 tetrahedra, edges with two equivalent MnTe4 tetrahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Mn–Te bond distances ranging from 2.61–2.70 Å. In the fourth Mn2+ site, Mn2+ is bonded to six Te2- atoms to form distorted MnTe6 octahedra that share corners with nine MnTe4 tetrahedra, edges with six MnTe6 octahedra, and a faceface with one MnTe4 tetrahedra. There are a spread of Mn–Te bond distances ranging from 2.77–3.14 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mn2+ atoms to form a mixture of distorted corner and edge-sharing TeMn4 trigonal pyramids. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the third Te2- site, Te2- is bonded to four Mn2+ atoms to form a mixture of distorted corner and edge-sharing TeMn4 trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge5(Te4As)2 by Materials Project

Ge5(AsTe4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four GeTe6 octahedra, edges with two equivalent AsTe6 octahedra, and edges with ten GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ge–Te bond distances ranging from 2.94–2.97 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with two equivalent AsTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.95 Å) and four longer (2.97 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent AsTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ge–Te bond distances ranging from 2.90–2.99 Å. As2- is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with two equivalent AsTe6 octahedra, and edges with seven GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of As–Te bond distances ranging from 2.94–2.97 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Ge4+ and one As2- atom to form TeGe5As octahedra that share corners with three equivalent TeGe5As octahedra, corners with three equivalent TeGe2As3 square pyramids, edges with five TeGe5As octahedra, and edges with six TeGe4As square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to four Ge4+ and one As2- atom to form TeGe4As square pyramids that share a cornercorner with one TeGe6 octahedra, corners with five TeGe4As square pyramids, edges with six TeGe6 octahedra, and edges with two equivalent TeGe2As3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded in a square co-planar geometry to two equivalent Ge4+ and two equivalent As2- atoms. In the fourth Te2- site, Te2- is bonded to two Ge4+ and three equivalent As2- atoms to form TeGe2As3 square pyramids that share corners with three equivalent TeGe5As octahedra, corners with four TeGe4As square pyramids, edges with three TeGe5As octahedra, and edges with four TeGe4As square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth Te2- site, Te2- is bonded to six Ge4+ atoms to form TeGe6 octahedra that share corners with two equivalent TeGe6 octahedra, corners with two equivalent TeGe4As square pyramids, edges with six equivalent TeGe5As octahedra, and edges with six TeGe4As square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTeO4 by Materials Project

BiTeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.72 Å. In the second Bi2+ site, Bi2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.65 Å. In the third Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.47 Å. In the fourth Bi2+ site, Bi2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.56 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.27 Å. In the second Te6+ site, Te6+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.29 Å. In the third Te6+ site, Te6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.58 Å. In the fourth Te6+ site, Te6+ 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 1.91–2.26 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi2+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi2+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi2+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Bi2+ and one O2- atom. The O–O bond length is 1.48 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+, one Te6+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuTe2 by Materials Project

CuGaTe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–Te bond distances ranging from 2.77–2.89 Å. In the second Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–Te bond distances ranging from 2.76–2.87 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ga–Te bond distances ranging from 2.86–2.92 Å. In the second Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ga–Te bond distances ranging from 2.86–2.93 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Te4O11 by Materials Project

Yb2Te4O11 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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.86 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.85 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to four O2- atoms to form corner-sharing TeO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.84–2.03 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form distorted corner-sharing TeO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.84–2.11 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 1.86–2.34 Å. In the fourth 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 1.86–2.34 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Te by Materials Project

Ag2Te crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.97–3.00 Å. There are a spread of Ag–Te bond distances ranging from 2.81–2.84 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.83–3.06 Å. In the third Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.89–2.98 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.88–3.00 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Te2- site, Te2- is bonded in a body-centered cubic geometry to eight Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAgTe2 by Materials Project

FeAgTe2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. Both Fe–Ag bond lengths are 2.78 Å. There are a spread of Fe–Te bond distances ranging from 2.57–2.77 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.54–3.04 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing AgTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ag–Te bond distances ranging from 2.85–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Fe3+ and three equivalent Te2- atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Ag–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ag1+ atom. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to three Fe3+ and two equivalent Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two Fe3+ and three equivalent Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7WCl5O by Materials Project

WOCl4(Te)5Te2Cl crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twenty tellurium molecules; four Te2Cl clusters; and two WOCl4 ribbons oriented in the (1, 0, 0) direction. In each Te2Cl cluster, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.18 Å. Cl1- is bonded in a water-like geometry to two equivalent Te+0.57+ atoms. In each WOCl4 ribbon, W3+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing WCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and one longer (2.03 Å) W–O bond length. All W–Cl bond lengths are 2.41 Å. O2- is bonded in a linear geometry to two equivalent W3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTeHOF4 by Materials Project

RbHTeOF4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (2.99 Å) and one longer (3.33 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.84–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Rb–O bond length is 2.98 Å. There are a spread of Rb–F bond distances ranging from 2.90–3.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.01–2.11 Å. In the second Te4+ site, Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.01–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Te4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeH9SN2O5F3 by Materials Project

(NH4)2HTeSO5F3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules and two HTeSO5F3 clusters. In one of the HTeSO5F3 clusters, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. Te4+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.93–2.04 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In one of the HTeSO5F3 clusters, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (1.93 Å) and one longer (2.37 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.98–2.03 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Te2P6(H4O11)3 by Materials Project

K6P6Te2(H4O11)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are two inequivalent H sites. In the first 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 second 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 (1.67 Å) H–O bond length. Te is bonded in an octahedral geometry to six O atoms. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two K, one H, and one Te atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one P, and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one K atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one H, and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Te4H3ClO12 by Materials Project

H3Fe2(TeO3)4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.92 Å) and two longer (1.96 Å) Te–O bond length. The Te–Cl bond length is 3.14 Å. In the second 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 1.90–1.95 Å. The Te–Cl bond length is 3.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Te4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlTeO4 by Materials Project

AlTeO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent AlO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Te–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Al and two equivalent Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TeO2 by Materials Project

Yb2TeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb3+ is bonded to three equivalent Te2- and four equivalent O2- atoms to form distorted YbTe3O4 trigonal pyramids that share corners with three equivalent YbTe3O4 trigonal pyramids, corners with nine equivalent OYb4Te3 trigonal pyramids, edges with three equivalent OYb4Te3 trigonal pyramids, edges with twelve equivalent YbTe3O4 trigonal pyramids, and a faceface with one OYb4Te3 trigonal pyramid. All Yb–Te bond lengths are 3.67 Å. There are three shorter (2.18 Å) and one longer (2.27 Å) Yb–O bond lengths. Te2- is bonded in a 6-coordinate geometry to six equivalent Yb3+, six equivalent Te2-, and six equivalent O2- atoms. All Te–Te bond lengths are 3.73 Å. All Te–O bond lengths are 3.94 Å. O2- is bonded to four equivalent Yb3+ and three equivalent Te2- atoms to form OYb4Te3 trigonal pyramids that share corners with three equivalent OYb4Te3 trigonal pyramids, corners with nine equivalent YbTe3O4 trigonal pyramids, edges with three equivalent YbTe3O4 trigonal pyramids, edges with twelve equivalent OYb4Te3 trigonal pyramids, and a faceface with one YbTe3O4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu(TeO3)4 by Materials Project

Li3Cu(TeO3)4 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. Cu1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–1.99 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Te–O bond distances ranging from 2.07–2.33 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with three LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Te–O bond distances ranging from 2.02–2.43 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te5+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Te5+ atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cu1+, and two Te5+ atoms to form distorted corner-sharing OLiCuTe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(TeO3)4 by Materials Project

V(TeO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share edges with three TeO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.20 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one VO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent VO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.80 Å. In the fourth Te5+ site, Te5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one V4+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one V4+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Zr3Nb(TeO6)4 by Materials Project

Li7Zr3Nb(TeO6)4 is Marcasite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.56 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (1.97 Å) and three longer (2.61 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.62 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.35 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.57 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.36 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.35 Å) Li–O bond lengths. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are three shorter (2.10 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are three shorter (2.10 Å) and three longer (2.13 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are three shorter (2.11 Å) and three longer (2.13 Å) Zr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are three shorter (1.99 Å) and three longer (2.04 Å) Nb–O bond lengths. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.93 Å) and three longer (1.97 Å) Te–O bond length. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There is three shorter (1.93 Å) and three longer (1.95 Å) Te–O bond length. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.94 Å) and three longer (1.96 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra.

36 MATERIALS SCIENCE↗