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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2Tb6Te7N2 by Materials Project

Cs2Tb6N2Te7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.37 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.29 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.26 Å. In the third Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.15–3.20 Å. In the fourth Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.18–3.20 Å. In the fifth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.56 Å. In the second N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.55 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to two Cs1+, four Tb3+, and two N3- atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Tb6Te7N2 by Materials Project

Cs2Tb6N2Te7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–4.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.36 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.17 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.27 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.27 Å. In the third Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.17–3.19 Å. In the fourth Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.17–3.20 Å. In the fifth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.55 Å. In the second N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.56 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to two Cs1+, four Tb3+, and two N3- atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms.

36 MATERIALS SCIENCE↗