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Materials Data on Bi4(TeSe)3 by Materials Project

Bi4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to one Te2- and five Se2- atoms to form BiTeSe5 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Bi–Te bond length is 3.10 Å. There are a spread of Bi–Se bond distances ranging from 2.91–3.12 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Te2- and four Se2- atoms to form BiTe2Se4 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Bi–Te bond lengths are 3.07 Å. There are a spread of Bi–Se bond distances ranging from 2.88–3.14 Å. In the third Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent BiTe2Se4 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.07 Å. There are two shorter (3.11 Å) and one longer (3.12 Å) Bi–Se bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.06 Å) and one longer (3.07 Å) Bi–Te bond lengths. There are one shorter (3.13 Å) and two longer (3.15 Å) Bi–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se2- atom. The Te–Se bond length is 4.08 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Bi3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Te by Materials Project

Mn3Te is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Te atoms to form a mixture of distorted edge, corner, and face-sharing MnMn4Te4 tetrahedra. All Mn–Mn bond lengths are 2.59 Å. All Mn–Te bond lengths are 2.59 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Te atoms. All Mn–Te bond lengths are 2.99 Å. Te is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnGe4Te4Se by Materials Project

SnGe4Te4Se is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sn2+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent Se2- atoms. All Sn–Te bond lengths are 3.47 Å. All Sn–Se bond lengths are 2.84 Å. There are four inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form GeTe3Se3 octahedra that share corners with three equivalent GeTe6 octahedra and edges with nine GeTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.84 Å) and two longer (2.85 Å) Ge–Te bond lengths. There are two shorter (3.11 Å) and one longer (3.12 Å) Ge–Se bond lengths. In the second Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ge–Te bond distances ranging from 2.84–3.25 Å. In the third Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ge–Te bond distances ranging from 2.84–3.25 Å. In the fourth Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ge–Te bond distances ranging from 2.84–3.25 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Ge2+ atoms to form TeGe6 octahedra that share corners with three equivalent TeGe6 octahedra, corners with three equivalent SeSn3Ge3 octahedra, edges with three equivalent SeSn3Ge3 octahedra, and edges with nine TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. In the second Te2- site, Te2- is bonded to six Ge2+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third Te2- site, Te2- is bonded to six Ge2+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fourth Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Ge2+ atoms to form distorted TeSn3Ge3 octahedra that share corners with three equivalent TeGe6 octahedra, corners with three equivalent SeSn3Ge3 octahedra, edges with three equivalent SeSn3Ge3 octahedra, and edges with nine TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. Se2- is bonded to three equivalent Sn2+ and three equivalent Ge2+ atoms to form SeSn3Ge3 octahedra that share corners with six TeGe6 octahedra, edges with six TeGe6 octahedra, and edges with six equivalent SeSn3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 7–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Te3(ClO2)4 by Materials Project

Sr4(Te3O8)Cl4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. The Sr–Cl bond length is 3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.56–3.10 Å. The Sr–Cl bond length is 3.10 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.76 Å. There are a spread of Sr–Cl bond distances ranging from 2.96–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two O2- and six Cl1- atoms. There are one shorter (2.49 Å) and one longer (2.52 Å) Sr–O bond lengths. There are a spread of Sr–Cl bond distances ranging from 2.90–3.41 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.15 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.89 Å) and one longer (1.93 Å) Te–O bond length. The Te–Cl bond length is 3.20 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.88 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Te4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Sr2+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoTeMo by Materials Project

MoCoTe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mo is bonded in a 4-coordinate geometry to four equivalent Co and two equivalent Te atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Mo–Co bond lengths. There are one shorter (2.77 Å) and one longer (2.78 Å) Mo–Te bond lengths. Co is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Te atoms. There are two shorter (2.68 Å) and two longer (2.72 Å) Co–Te bond lengths. Te is bonded in a 4-coordinate geometry to two equivalent Mo and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6MnTe2 by Materials Project

Er6MnTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Te atoms. The Er–Mn bond length is 3.22 Å. All Er–Te bond lengths are 3.24 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Er–Mn bond lengths are 2.81 Å. Both Er–Te bond lengths are 3.20 Å. Mn is bonded in a 9-coordinate geometry to nine Er atoms. Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3GeTe3 by Materials Project

Cs3GeTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.77–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.74–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are two shorter (3.94 Å) and four longer (3.95 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.35 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.64 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Cs1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Te(Mo3O23)2 by Materials Project

Pr2Te(MoO7)6(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules and one Pr2Te(MoO7)6 sheet oriented in the (0, 0, 1) direction. In the Pr2Te(MoO7)6 sheet, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.21–2.80 Å. There are three inequivalent Mo sites. In the first 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 1.72–2.59 Å. In the second 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 1.71–2.55 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.38 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–2.12 Å. There are twenty-one 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 Mo atom. 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 linear geometry to one Pr and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one O atom. The O–O bond length is 1.41 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.35 Å) O–O bond length. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mo, one Te, and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in an L-shaped geometry to one Pr and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Te by Materials Project

Mn3Te is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to eight equivalent Mn and four equivalent Te atoms. There are a spread of Mn–Mn bond distances ranging from 2.48–2.96 Å. There are two shorter (2.72 Å) and two longer (2.77 Å) Mn–Te bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eight equivalent Mn and four equivalent Te atoms. There are a spread of Mn–Mn bond distances ranging from 2.48–2.96 Å. There are two shorter (2.72 Å) and two longer (2.77 Å) Mn–Te bond lengths. Te is bonded to twelve Mn atoms to form a mixture of face and corner-sharing TeMn12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr10Sb3Te7 by Materials Project

Cr10Sb3Te7 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Cr+2.30+ sites. In the first Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. The Cr–Sb bond length is 2.81 Å. There are a spread of Cr–Te bond distances ranging from 2.82–2.84 Å. In the second Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Cr–Sb bond lengths are 2.80 Å. There are two shorter (2.82 Å) and two longer (2.85 Å) Cr–Te bond lengths. In the third Cr+2.30+ site, Cr+2.30+ is bonded to two equivalent Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Cr–Te bond lengths. In the fourth Cr+2.30+ site, Cr+2.30+ is bonded to two equivalent Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Cr–Sb bond lengths are 2.80 Å. There are a spread of Cr–Te bond distances ranging from 2.82–2.85 Å. In the fifth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.82–2.85 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Te by Materials Project

Ga3Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ga and four equivalent Te atoms. All Ga–Ga bond lengths are 3.09 Å. All Ga–Te bond lengths are 3.32 Å. In the second Ga site, Ga is bonded in a square co-planar geometry to four equivalent Te atoms. All Ga–Te bond lengths are 3.09 Å. Te is bonded in a distorted square co-planar geometry to twelve Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mn3Te4 by Materials Project

Na2Mn3Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with seven MnTe4 tetrahedra, edges with six NaTe6 octahedra, and edges with five MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.15–3.48 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with eleven MnTe4 tetrahedra, edges with six NaTe6 octahedra, and edges with four MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.17–3.41 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with two equivalent MnTe4 tetrahedra, edges with three NaTe6 octahedra, and edges with three MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Mn–Te bond distances ranging from 2.66–2.89 Å. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with six MnTe4 tetrahedra, edges with three NaTe6 octahedra, and edges with two equivalent MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are two shorter (2.73 Å) and two longer (2.82 Å) Mn–Te bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with six MnTe4 tetrahedra, edges with three NaTe6 octahedra, and an edgeedge with one MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Mn–Te bond distances ranging from 2.66–2.93 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Na1+ and three Mn2+ atoms to form TeNa3Mn3 octahedra that share a cornercorner with one TeNa3Mn3 octahedra, corners with five equivalent TeNa3Mn2 square pyramids, edges with four TeNa3Mn3 octahedra, and an edgeedge with one TeNa3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 68°. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Na1+ and four Mn2+ atoms. In the third Te2- site, Te2- is bonded to three Na1+ and three Mn2+ atoms to form distorted TeNa3Mn3 octahedra that share a cornercorner with one TeNa3Mn3 octahedra, corners with two equivalent TeNa3Mn2 square pyramids, edges with four TeNa3Mn3 octahedra, and edges with two equivalent TeNa3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 68°. In the fourth Te2- site, Te2- is bonded to three Na1+ and two Mn2+ atoms to form distorted TeNa3Mn2 square pyramids that share corners with seven TeNa3Mn3 octahedra, corners with two equivalent TeNa3Mn2 square pyramids, and edges with three TeNa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–90°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TeMo6(H22O23)2 by Materials Project

Na6Mo6Te(H22O23)2 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 to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.56 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 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 1.74–2.33 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. There are twenty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 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 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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 twenty-first 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 twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Mo, one H, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to 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 distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twenty-first O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the twenty-second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the twenty-third O site, O is bonded in a distorted water-like geometry to one Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCdTe by Materials Project

CdMgTe crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to two equivalent Cd and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Mg–Cd bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Mg–Te bond lengths. Cd is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Te atoms. There are one shorter (2.93 Å) and one longer (2.96 Å) Cd–Te bond lengths. Te is bonded to two equivalent Mg and two equivalent Cd atoms to form corner-sharing TeMg2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ag18Te11 by Materials Project

K4Ag18Te11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All K–Te bond lengths are 3.61 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and eight Te2- atoms. All K–Ag bond lengths are 3.59 Å. There are four shorter (3.65 Å) and four longer (3.76 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded in a cuboctahedral geometry to twelve equivalent Te2- atoms. All K–Te bond lengths are 4.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are four shorter (3.03 Å) and one longer (3.07 Å) Ag–Ag bond lengths. There are two shorter (2.92 Å) and two longer (3.06 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to one K1+, four Ag1+, and four Te2- atoms. Both Ag–Ag bond lengths are 2.95 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.17 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to four K1+ and six Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(TeMo)3 by Materials Project

K(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are six shorter (3.71 Å) and three longer (3.72 Å) K–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are two shorter (2.84 Å) and two longer (2.89 Å) Mo–Te bond lengths. Te is bonded in a 7-coordinate geometry to three equivalent K and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Te(W3O23)2 by Materials Project

Na6Te(W3O23)2 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 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–3.06 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. There are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.75–2.42 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.30 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.77–2.41 Å. Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.96 Å) and two longer (1.99 Å) Te–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two W, and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two W and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to two W and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two W atoms. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a single-bond geometry to one W atom. In the eighth O site, O is bonded in a single-bond geometry to one W atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Na and one W atom. In the tenth O site, O is bonded in a linear geometry to one Na and one W atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one W atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.31 Å. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and one O atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.34 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in an L-shaped geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6CoTe2 by Materials Project

Tb6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Tb–Co bond length is 3.42 Å. All Tb–Te bond lengths are 3.24 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Tb–Co bond lengths are 2.80 Å. Both Tb–Te bond lengths are 3.31 Å. Co is bonded in a 6-coordinate geometry to nine Tb atoms. Te is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗