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DOE OSTI2020

Materials Data on Te2As2SI6(OF6)2 by Materials Project

As8Te7S4I23(O2F11)4TeF3IF1 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one iodine monofluoride molecule, one TeF3 cluster, and one As8Te7S4I23(O2F11)4 framework. In the TeF3 cluster, Te4+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the As8Te7S4I23(O2F11)4 framework, there are eight inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. All As–F bond lengths are 1.77 Å. In the third As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.78 Å) and one longer (1.85 Å) As–O bond length. The As–F bond length is 1.78 Å. In the fourth As5+ site, As5+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.76–2.24 Å. In the fifth As5+ site, As5+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.76–2.17 Å. In the sixth As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.82–2.13 Å. In the seventh As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The As–O bond length is 2.45 Å. There are a spread of As–F bond distances ranging from 1.78–1.80 Å. In the eighth As5+ site, As5+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.89 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted single-bond geometry to two I and one F1- atom. There are one shorter (2.69 Å) and one longer (3.12 Å) Te–I bond lengths. The Te–F bond length is 1.98 Å. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one I and one F1- atom. The Te–I bond length is 2.64 Å. The Te–F bond length is 1.94 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Te–O bond length is 2.24 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Te–F bond length. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 2.17 Å. There are two shorter (2.03 Å) and one longer (2.92 Å) Te–F bond lengths. In the fifth Te4+ site, Te4+ is bonded in a linear geometry to two F1- atoms. There are one shorter (2.01 Å) and one longer (2.30 Å) Te–F bond lengths. In the sixth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one I and three F1- atoms. The Te–I bond length is 3.07 Å. There are a spread of Te–F bond distances ranging from 1.93–2.14 Å. In the seventh Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.95–2.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two I and three F1- atoms. Both S–I bond lengths are 2.41 Å. There are a spread of S–F bond distances ranging from 2.99–3.52 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one O2- and two I atoms. The S–O bond length is 1.48 Å. There are one shorter (2.56 Å) and one longer (3.16 Å) S–I bond lengths. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one O2-, two I, and two F1- atoms. The S–O bond length is 3.07 Å. There are one shorter (2.35 Å) and one longer (2.38 Å) S–I bond lengths. There are one shorter (3.07 Å) and one longer (3.49 Å) S–F bond lengths. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two I and one F1- atom. There are one shorter (2.37 Å) and one longer (2.39 Å) S–I bond lengths. The S–F bond length is 2.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. There are one shorter (2.12 Å) and one longer (2.31 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- and one I atom. The O–I bond length is 3.33 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S2- and two I atoms. There are one shorter (2.01 Å) and one longer (2.12 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Te4+ and one I atom. The O–I bond length is 1.97 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.96 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. The O–I bond length is 2.04 Å. There are twenty-three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one S2- atom. In the second I site, I is bonded in a distorted single-bond geometry to one O2- atom. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to one S2- and three F1- atoms. There are a spread of I–F bond distances ranging from 3.19–3.28 Å. In the fourth I site, I is bonded in a distorted L-shaped geometry to one Te4+ and one S2- atom. In the fifth I site, I is bonded in a single-bond geometry to one S2- atom. In the sixth I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.18 Å. In the seventh I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.01 Å) and one longer (2.19 Å) I–F bond lengths. In the eighth I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.06 Å) and one longer (2.28 Å) I–F bond lengths. In the ninth I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.32 Å) I–F bond lengths. In the tenth I site, I is bonded in a 3-coordinate geometry to one Te4+, one O2-, one I, and three F1- atoms. The I–I bond length is 3.13 Å. There are a spread of I–F bond distances ranging from 3.05–3.22 Å. In the eleventh I site, I is bonded in a distorted bent 150 degrees geometry to one Te4+ and one F1- atom. The I–F bond length is 2.86 Å. In the twelfth I site, I is bonded in a 4-coordinate geometry to one Te4+, one I, and two F1- atoms. There are one shorter (3.17 Å) and one longer (3.33 Å) I–F bond lengths. In the thirteenth I site, I is bonded in a distorted single-bond geometry to one O2- atom. In the fourteenth I site, I is bonded in a 2-coordinate geometry to one S2- and one F1- atom. The I–F bond length is 2.86 Å. In the fifteenth I site, I is bonded in a distorted linear geometry to one S2- and one F1- atom. The I–F bond length is 2.54 Å. In the sixteenth I site, I is bonded in a distorted bent 120 degrees geometry to one O2- and one F1- atom. The I–F bond length is 2.87 Å. In the seventeenth I site, I is bonded in a 4-coordinate geometry to one O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.21 Å) I–F bond lengths. In the eighteenth I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.98 Å) and one longer (2.10 Å) I–F bond lengths. In the nineteenth I site, I is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. There are a spread of I–F bond distances ranging from 1.92–2.51 Å. In the twentieth I site, I is bonded in a bent 150 degrees geometry to one S2- and one F1- atom. The I–F bond length is 3.13 Å. In the twenty-first I site, I is bonded in a 1-coordinate geometry to one S2- atom. In the twenty-second I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.43 Å. In the twenty-third I site, I is bonded in a distorted linear geometry to one O2- and one F1- atom. The I–F bond length is 2.63 Å. There are forty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I 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 Te4+ and one I atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three I atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two I atoms. 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 I atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one S2- and two I atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to three I atoms. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one I atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one Te4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one I atom. In the thirty-second F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one Te4+ atom. In the thirty-third F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one Te4+ atom. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Te4+ and two I atoms. In the thirty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one I atom. In the thirty-sixth F1- site, F1- is bonded in a single-bond geometry to o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2As2SI6(OF6)2 by Materials Project

AsTeF4(AsF3)2AsTeIF5As3Te3SO6I13F25AsSI2F3OIS1SI2Te2OI4F4TeIF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one ctk7c3725 molecule; two trifluoroarsine molecules; one AsSI2F3 cluster; one AsTeF4 cluster; one AsTeIF5 cluster; one OIS1 cluster; one Te2OI4F4 cluster; one TeIF cluster; and one As3Te3SO6I13F25 ribbon oriented in the (1, 0, 0) direction. In the AsSI2F3 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. S2- is bonded in a 3-coordinate geometry to two I and one F1- atom. There are one shorter (2.41 Å) and one longer (2.42 Å) S–I bond lengths. The S–F bond length is 3.11 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one S2- atom. In the second I site, I is bonded in a single-bond geometry to one S2- atom. There are three 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+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeF4 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.76 Å) and one longer (1.82 Å) As–F bond length. Te4+ is bonded in a distorted linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.60 Å) Te–F bond lengths. There are four 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 Te4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the AsTeIF5 cluster, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.91 Å. Te4+ is bonded in a 2-coordinate geometry to one I and three F1- atoms. The Te–I bond length is 2.86 Å. There are a spread of Te–F bond distances ranging from 1.91–2.39 Å. I is bonded in a 1-coordinate geometry to one Te4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ 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 2-coordinate geometry to one As5+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the OIS1 cluster, S2- is bonded in a distorted single-bond geometry to one O2- and one I atom. The S–O bond length is 1.47 Å. The S–I bond length is 2.55 Å. O2- is bonded in a single-bond geometry to one S2- atom. I is bonded in a distorted single-bond geometry to one S2- atom. In the Te2OI4F4 cluster, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted linear geometry to two I and two F1- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (1.97 Å) and one longer (2.19 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Te–O bond length is 2.29 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Te–F bond length. O2- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. There are one shorter (2.05 Å) and one longer (2.29 Å) O–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one O2- atom. In the second I site, I is bonded in a 1-coordinate geometry to one Te4+ atom. In the third I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.43 Å. In the fourth I site, I is bonded in a distorted single-bond geometry to one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Te4+ and one I atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the TeIF cluster, Te4+ is bonded in a distorted single-bond geometry to one I and one F1- atom. The Te–I bond length is 2.69 Å. The Te–F bond length is 1.96 Å. I is bonded in a single-bond geometry to one Te4+ atom. F1- is bonded in a single-bond geometry to one Te4+ atom. In the As3Te3SO6I13F25 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.79 Å) and one longer (1.83 Å) As–O bond length. The As–F bond length is 1.78 Å. In the second As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The As–O bond length is 2.19 Å. There are a spread of As–F bond distances ranging from 1.75–1.90 Å. In the third As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) As–F bond length. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.79 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 2.06 Å. There are a spread of Te–F bond distances ranging from 1.99–2.87 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.83 Å. S2- is bonded in a trigonal non-coplanar geometry to two I and one F1- atom. There are one shorter (2.40 Å) and one longer (2.44 Å) S–I bond lengths. The S–F bond length is 3.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (2.00 Å) and one longer (2.13 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one I atom. The O–I bond length is 1.95 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one I atom. The O–I bond length is 1.97 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one I atom. The O–I bond length is 2.05 Å. There are thirteen inequivalent I sites. In the first I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.04 Å) and one longer (2.17 Å) I–F bond lengths. In the second I site, I is bonded in a single-bond geometry to one I and one F1- atom. The I–I bond length is 2.98 Å. The I–F bond length is 2.03 Å. In the third I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (2.03 Å) and one longer (2.38 Å) I–F bond lengths. In the fourth I site, I is bonded in a linear geometry to two F1- atoms. There are one shorter (1.96 Å) and one longer (2.45 Å) I–F bond lengths. In the fifth I site, I is bonded in a single-bond geometry to one O2- atom. In the sixth I site, I is bonded in a 1-coordinate geometry to one S2-, one I, and one F1- atom. The I–F bond length is 3.35 Å. In the seventh I site, I is bonded in a distorted single-bond geometry to one S2- and one F1- atom. The I–F bond length is 2.49 Å. In the eighth I site, I is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The I–F bond length is 3.19 Å. In the ninth I site, I is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.97 Å. In the tenth I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.98 Å) and one longer (2.09 Å) I–F bond lengths. In the eleventh I site, I is bonded in a T-shaped geometry to one O2- and two F1- atoms. There are one shorter (1.96 Å) and one longer (2.53 Å) I–F bond lengths. In the twelfth I site, I is bonded in a linear geometry to one O2- and one F1- atom. The I–F bond length is 2.48 Å. In the thirteenth I site, I is bonded in a distorted linear geometry to one O2- and one F1- atom. The I–F bond length is 2.73 Å. There are twenty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one I atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two I atoms. 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 distorted bent 120 degrees geometry to one As5+ and one I atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the thirteenth F1- site, F1- is bonded in a distorted water-like geometry to three I atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one I atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one I atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Te4+ and two I atoms. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one I atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two I atoms.

36 MATERIALS SCIENCE↗