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DOE OSTI2020

Materials Data on Tm2Te5O13 by Materials Project

Tm2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tm2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.65 Å. In the second Tm3+ site, Tm3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. In the third 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 1.91–2.46 Å. In the fourth 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 1.89–2.53 Å. In the fifth 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 1.90–2.02 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Tm3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Te5O13 by Materials Project

Dy2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Dy2Te5O13 sheet oriented in the (0, 0, 1) direction. 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 2.32–2.62 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.78 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–O bond length. In the second 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 1.91–2.47 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.74 Å. 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 1.88–2.54 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Te4+ atoms. 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 3-coordinate geometry to two equivalent Dy3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Te5O13 by Materials Project

Ho2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ho2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.81 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.64 Å. There are five inequivalent Te4+ sites. In the first 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 1.91–2.46 Å. In the second 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 1.88–2.54 Å. In the third 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 1.90–1.94 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.75 Å. In the fifth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.15 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. 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 linear geometry to one Ho3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Te5O13 by Materials Project

Lu2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Lu2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.34 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.70 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.49 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.15 Å. In the third 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 1.91–2.47 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 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 1.89–2.52 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Lu3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Te5O13 by Materials Project

Sc2Te5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.31 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.47 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.12 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.48 Å. In the third 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 1.92–2.55 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.62 Å. 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 1.91–2.29 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Te5O13 by Materials Project

Er2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Er2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.63 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.81 Å. There are five inequivalent Te4+ sites. In the first 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 1.89–2.53 Å. In the second 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 1.90–1.94 Å. In the third 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 1.91–2.46 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. In the fifth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Er3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Er3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTeNO3F4 by Materials Project

RbNTeO3F4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.54 Å. There are a spread of Rb–F bond distances ranging from 2.98–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.41 Å. There are a spread of Rb–F bond distances ranging from 2.97–3.45 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.35 Å. There are a spread of Rb–F bond distances ranging from 2.95–3.22 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.38 Å. There are a spread of Rb–F bond distances ranging from 2.90–3.23 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.02 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Te–O bond length is 2.39 Å. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one N5+, and one Te4+ atom. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one Te4+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(TeMo)3 by Materials Project

Rb(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are three shorter (3.76 Å) and six longer (3.81 Å) Rb–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.66 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. Te is bonded in a 7-coordinate geometry to three equivalent Rb and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2TeBr3 by Materials Project

Hg2TeBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one Te1- and four Br1- atoms to form distorted edge-sharing HgTeBr4 trigonal bipyramids. The Hg–Te bond length is 2.76 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Te1- and three Br1- atoms. The Hg–Te bond length is 2.75 Å. There are a spread of Hg–Br bond distances ranging from 2.74–2.82 Å. Te1- is bonded in a 8-coordinate geometry to two Hg2+, one Te1-, and five Br1- atoms. The Te–Te bond length is 2.84 Å. There are a spread of Te–Br bond distances ranging from 3.74–4.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Hg2+ and one Te1- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te1- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ and two equivalent Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnTePd by Materials Project

PdSnTe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd is bonded to three equivalent Sn and three equivalent Te atoms to form PdSn3Te3 octahedra that share corners with ten equivalent PdSn3Te3 octahedra, corners with three equivalent SnTePd3 tetrahedra, corners with three equivalent TeSnPd3 tetrahedra, and an edgeedge with one PdSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Pd–Sn bond distances ranging from 2.69–2.72 Å. There are a spread of Pd–Te bond distances ranging from 2.72–2.80 Å. Sn is bonded to three equivalent Pd and one Te atom to form distorted SnTePd3 tetrahedra that share corners with three equivalent PdSn3Te3 octahedra, corners with four equivalent SnTePd3 tetrahedra, corners with nine equivalent TeSnPd3 tetrahedra, and an edgeedge with one SnTePd3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–85°. The Sn–Te bond length is 2.93 Å. Te is bonded to three equivalent Pd and one Sn atom to form TeSnPd3 tetrahedra that share corners with three equivalent PdSn3Te3 octahedra, corners with six equivalent TeSnPd3 tetrahedra, and corners with nine equivalent SnTePd3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgTe by Materials Project

AgTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four Te1- atoms. There are a spread of Ag–Ag bond distances ranging from 3.01–3.09 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Ag1+ and four Te1- atoms. There are a spread of Ag–Te bond distances ranging from 2.83–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te1- atoms. There are a spread of Ag–Te bond distances ranging from 2.87–2.98 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to four Ag1+ and one Te1- atom. The Te–Te bond length is 2.90 Å. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Ag1+ and two equivalent Te1- atoms. In the third Te1- site, Te1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiTePd by Materials Project

PdNiTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pd is bonded in a 11-coordinate geometry to two equivalent Pd, four equivalent Ni, and five equivalent Te atoms. Both Pd–Pd bond lengths are 3.09 Å. There are a spread of Pd–Ni bond distances ranging from 2.78–2.86 Å. There are a spread of Pd–Te bond distances ranging from 2.69–2.94 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Pd, two equivalent Ni, and four equivalent Te atoms. Both Ni–Ni bond lengths are 2.60 Å. There are a spread of Ni–Te bond distances ranging from 2.52–2.64 Å. Te is bonded in a 9-coordinate geometry to five equivalent Pd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Te10Mo9 by Materials Project

Cs2Mo9Te10 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.13 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.90 Å. In the second Mo2+ site, Mo2+ is bonded to five Te2- atoms to form a mixture of edge and corner-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.93 Å. In the third Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo2+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo2+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Te17Mo15 by Materials Project

Cs3Mo15Te17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.09 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.89 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.92 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.07+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo+2.07+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.07+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CeCu3Te5 by Materials Project

Rb2CeCu3Te5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.62–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.61–4.02 Å. Ce3+ is bonded to seven Te2- atoms to form distorted CeTe7 pentagonal bipyramids that share corners with two equivalent CeTe7 pentagonal bipyramids, corners with eight CuTe4 tetrahedra, edges with two equivalent CeTe7 pentagonal bipyramids, and faces with four equivalent CuTe4 tetrahedra. There are a spread of Ce–Te bond distances ranging from 3.11–3.33 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CeTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with four CuTe4 tetrahedra, and faces with two equivalent CeTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.60–2.81 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CeTe7 pentagonal bipyramids, corners with four equivalent CuTe4 tetrahedra, and edges with four CuTe4 tetrahedra. All Cu–Te bond lengths are 2.73 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to two Rb1+, three equivalent Ce3+, and four equivalent Cu+1.67+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to three Rb1+, one Ce3+, and four Cu+1.67+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Rb1+, one Ce3+, and four Cu+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Te5 by Materials Project

Re2Te5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Re2Te5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. In the second Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.72–2.77 Å. In the third Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.76 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re5+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re5+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ atom. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re5+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2SiTeO4 by Materials Project

Sm2SiTeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to four equivalent Te2- and six O2- atoms. There are two shorter (3.31 Å) and two longer (3.69 Å) Sm–Te bond lengths. There are a spread of Sm–O bond distances ranging from 2.48–2.51 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three equivalent Te2- and six O2- atoms. There are a spread of Sm–Te bond distances ranging from 3.16–3.36 Å. There are a spread of Sm–O bond distances ranging from 2.46–2.62 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. Te2- is bonded in a 1-coordinate geometry to seven Sm3+, two equivalent Te2-, and twelve O2- atoms. Both Te–Te bond lengths are 3.78 Å. There are a spread of Te–O bond distances ranging from 3.31–3.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and three equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeTeRh by Materials Project

RhGeTe crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rh is bonded to three equivalent Ge and three equivalent Te atoms to form distorted RhGe3Te3 octahedra that share corners with ten equivalent RhGe3Te3 octahedra, corners with three equivalent GeTeRh3 tetrahedra, corners with three equivalent TeGeRh3 tetrahedra, and an edgeedge with one RhGe3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are one shorter (2.46 Å) and two longer (2.48 Å) Rh–Ge bond lengths. There are a spread of Rh–Te bond distances ranging from 2.69–2.72 Å. Ge is bonded to three equivalent Rh and one Te atom to form distorted GeTeRh3 tetrahedra that share corners with three equivalent RhGe3Te3 octahedra, corners with four equivalent GeTeRh3 tetrahedra, corners with nine equivalent TeGeRh3 tetrahedra, and an edgeedge with one GeTeRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–87°. The Ge–Te bond length is 2.76 Å. Te is bonded to three equivalent Rh and one Ge atom to form distorted TeGeRh3 tetrahedra that share corners with three equivalent RhGe3Te3 octahedra, corners with six equivalent TeGeRh3 tetrahedra, and corners with nine equivalent GeTeRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°.

36 MATERIALS SCIENCE↗