Materials Data on Te2AsS4N4(ClF2)3 by Materials Project

Abstract

AsN4Te2S4(ClF2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one AsN4Te2S4(ClF2)3 ribbon oriented in the (2, 0, 1) direction. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a trigonal bipyramidal geometry to five F1- atoms. There are a spread of As–F bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are eight inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.61 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.62 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.01 Å. The N–S bond length is 1.56 Å. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.02 Å. The N–S bond length is 1.56 Å. In the fifth N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.04 Å. The N–S bond length is 1.56 Å. In the sixth N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.02 Å. The N–S bond length is 1.56 Å. In the seventh N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the eighth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to one N1+, one S2-, and two Cl1- atoms. The Te–S bond length is 2.49 Å. There are one shorter (2.38 Å) and one longer (2.92 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to one N1+, one S2-, and three Cl1- atoms. The Te–S bond length is 2.48 Å. There are a spread of Te–Cl bond distances ranging from 2.41–3.22 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to one N1+, one S2-, and three Cl1- atoms. The Te–S bond length is 2.49 Å. There are a spread of Te–Cl bond distances ranging from 2.38–3.18 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to one N1+, one S2-, two Cl1-, and one F1- atom. The Te–S bond length is 2.52 Å. There are one shorter (2.56 Å) and one longer (3.28 Å) Te–Cl bond lengths. The Te–F bond length is 2.00 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N1+, one Te4+, and one Cl1- atom. The S–Cl bond length is 3.38 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two N1+ and one F1- atom. The S–F bond length is 3.02 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N1+, one Te4+, and one Cl1- atom. The S–Cl bond length is 3.20 Å. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N1+ and one F1- atom. The S–F bond length is 3.01 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two N1+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one N1+, one Te4+, and one Cl1- atom. The S–Cl bond length is 3.47 Å. In the seventh S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N1+ and one F1- atom. The S–F bond length is 3.22 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N1+, one Te4+, and one Cl1- atom. The S–Cl bond length is 3.21 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Te4+, two S2-, and one F1- atom. The Cl–F bond length is 3.21 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Te4+ and two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ 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 As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Cl1- atom.