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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag10Te4Br3 by Materials Project

Ag10Te4Br3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eleven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.86–3.13 Å. The Ag–Br bond length is 2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 3.01 Å. There are one shorter (2.81 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.92 Å) and one longer (3.63 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.20 Å. There are one shorter (2.79 Å) and one longer (3.67 Å) Ag–Br bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.95 Å. There are one shorter (2.88 Å) and one longer (2.95 Å) Ag–Te bond lengths. There are one shorter (2.76 Å) and one longer (2.78 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Te+1.75- and two Br1- atoms. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are one shorter (2.79 Å) and one longer (2.95 Å) Ag–Br bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.94 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.86 Å) and one longer (3.11 Å) Ag–Br bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.97 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.75 Å) and one longer (3.28 Å) Ag–Br bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two Te+1.75- atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Ag–Te bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Te+1.75- and one Br1- atom. There are one shorter (2.80 Å) and one longer (2.89 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.87 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.84–3.21 Å. The Ag–Br bond length is 2.93 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Te+1.75- atoms. Both Ag–Te bond lengths are 2.83 Å. There are six inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Ag1+ and one Te+1.75- atom. The Te–Te bond length is 2.87 Å. In the fourth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the sixth Te+1.75- site, Te+1.75- is bonded in a 9-coordinate geometry to seven Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag10Te4Br3 by Materials Project

Ag10Te4Br3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.83–3.17 Å. The Ag–Br bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 2.97 Å. Both Ag–Te bond lengths are 2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.04 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.89 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. There are one shorter (2.87 Å) and one longer (2.94 Å) Ag–Te bond lengths. There are one shorter (2.74 Å) and one longer (2.85 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one Ag1+, three Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.09 Å. There are one shorter (2.90 Å) and two longer (2.98 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.74 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to ten Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 3.06 Å. Both Ag–Te bond lengths are 2.80 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and one Br1- atom. There are one shorter (2.81 Å) and one longer (2.87 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.88 Å. There are four inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ and one Te+1.75- atom. The Te–Te bond length is 3.59 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to four Ag1+ and two Te+1.75- atoms. The Te–Te bond length is 2.87 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to six Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag9Te4Br3 by Materials Project

Ag9Te4Br3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ag+1.22+ sites. In the first Ag+1.22+ site, Ag+1.22+ is bonded in a 2-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.73 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.67 Å) and one longer (2.94 Å) Ag–Br bond lengths. In the second Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to two Ag+1.22+ and four Te2- atoms. There are one shorter (2.90 Å) and one longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.87–2.92 Å. In the third Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to one Ag+1.22+, two Te2-, and two Br1- atoms. The Ag–Ag bond length is 2.99 Å. There are one shorter (2.81 Å) and one longer (2.88 Å) Ag–Te bond lengths. There are one shorter (2.82 Å) and one longer (3.05 Å) Ag–Br bond lengths. In the fourth Ag+1.22+ site, Ag+1.22+ is bonded in a 1-coordinate geometry to two Ag+1.22+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 3.00 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.05 Å. The Ag–Br bond length is 2.78 Å. In the fifth Ag+1.22+ site, Ag+1.22+ is bonded in a 1-coordinate geometry to one Ag+1.22+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 2.94 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.02 Å. The Ag–Br bond length is 2.74 Å. In the sixth Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to four Ag+1.22+, three Te2-, and one Br1- atom. There are one shorter (2.88 Å) and one longer (2.93 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.89–2.92 Å. The Ag–Br bond length is 3.15 Å. In the seventh Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to two Ag+1.22+, one Te2-, and three Br1- atoms. The Ag–Ag bond length is 2.92 Å. The Ag–Te bond length is 2.78 Å. There are a spread of Ag–Br bond distances ranging from 2.74–2.87 Å. In the eighth Ag+1.22+ site, Ag+1.22+ is bonded in a 2-coordinate geometry to four Ag+1.22+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.86–3.26 Å. The Ag–Br bond length is 2.99 Å. In the ninth Ag+1.22+ site, Ag+1.22+ is bonded in a 1-coordinate geometry to two Te2- and three Br1- atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and two longer (3.19 Å) Ag–Br bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag+1.22+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag+1.22+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag+1.22+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag+1.22+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ag+1.22+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Ag+1.22+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ag+1.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Te2Br by Materials Project

Ag5Te2Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Br1- atoms. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.83 Å) and one longer (3.06 Å) Ag–Br bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Br1- atoms. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.81 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.83 Å) and one longer (3.05 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. There are two shorter (2.94 Å) and two longer (2.99 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.85–3.01 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.88–3.40 Å. The Ag–Br bond length is 2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.88–3.42 Å. The Ag–Br bond length is 2.88 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. The Ag–Ag bond length is 3.11 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.88 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to four Ag1+ and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 3.03–3.10 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.17 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. There are one shorter (2.82 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.89 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.95 Å. The Ag–Br bond length is 3.06 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.95 Å. The Ag–Br bond length is 3.06 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗