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DOE OSTI2020

Materials Data on In3SbTe2 by Materials Project

In3Sb1Te2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one In3Sb1Te2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to four equivalent Sb3- and two Te2- atoms to form a mixture of edge and corner-sharing InSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (3.12 Å) and two longer (3.13 Å) In–Sb bond lengths. There are one shorter (3.07 Å) and one longer (3.23 Å) In–Te bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a distorted single-bond geometry to one Sb3- and four equivalent Te2- atoms. The In–Sb bond length is 2.97 Å. There are a spread of In–Te bond distances ranging from 3.12–3.14 Å. In the third In+2.33+ site, In+2.33+ is bonded in a distorted single-bond geometry to one Sb3- and four equivalent Te2- atoms. The In–Sb bond length is 2.97 Å. There are a spread of In–Te bond distances ranging from 3.12–3.14 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to four equivalent Sb3- and two Te2- atoms to form a mixture of edge and corner-sharing InSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (3.12 Å) and two longer (3.13 Å) In–Sb bond lengths. There are one shorter (3.07 Å) and one longer (3.22 Å) In–Te bond lengths. In the fifth In+2.33+ site, In+2.33+ is bonded to one Sb3- and five Te2- atoms to form a mixture of edge and corner-sharing InSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The In–Sb bond length is 2.92 Å. There are a spread of In–Te bond distances ranging from 2.98–3.13 Å. In the sixth In+2.33+ site, In+2.33+ is bonded to one Sb3- and five Te2- atoms to form a mixture of edge and corner-sharing InSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The In–Sb bond length is 2.92 Å. There are a spread of In–Te bond distances ranging from 2.98–3.13 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with four equivalent SbIn6 octahedra, edges with four equivalent SbIn6 octahedra, edges with four equivalent TeIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the second Sb3- site, Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with four equivalent SbIn6 octahedra, edges with four equivalent SbIn6 octahedra, edges with four equivalent TeIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five In+2.33+ atoms to form TeIn5 square pyramids that share a cornercorner with one TeIn6 octahedra, corners with four equivalent TeIn5 square pyramids, edges with four equivalent SbIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share a cornercorner with one SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, a cornercorner with one TeIn5 square pyramid, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third Te2- site, Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share a cornercorner with one SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, a cornercorner with one TeIn5 square pyramid, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth Te2- site, Te2- is bonded to five In+2.33+ atoms to form TeIn5 square pyramids that share a cornercorner with one TeIn6 octahedra, corners with four equivalent TeIn5 square pyramids, edges with four equivalent SbIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO2 by Materials Project

NaClO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaClO2 sheet oriented in the (1, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCuF3 by Materials Project

ZrCuF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ZrCuF3 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zr–F bond distances ranging from 1.96–2.50 Å. Cu1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.15 Å) and one longer (2.49 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one Cu1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr2+ and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaOF3 by Materials Project

TaOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TaOF3 sheet oriented in the (0, 1, 2) direction. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing TaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are one shorter (1.80 Å) and one longer (2.27 Å) Ta–O bond lengths. There is two shorter (1.90 Å) and two longer (2.06 Å) Ta–F bond length. In the second Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. In the fourth Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. The Ta–O bond length is 1.75 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2YbF7 by Materials Project

Ca2YbF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca2YbF7 sheet oriented in the (1, 1, -1) direction. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Ca–F bond distances ranging from 1.74–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Ca–F bond distances ranging from 1.64–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted bent 150 degrees geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.50–2.67 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.68–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.70–2.42 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted bent 150 degrees geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.49–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.49 Å) and one longer (1.51 Å) Ca–F bond length. In the eighth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.65 Å) and one longer (1.90 Å) Ca–F bond length. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to six F1- atoms. There are a spread of Ca–F bond distances ranging from 1.68–2.99 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Ca–F bond distances ranging from 1.73–3.08 Å. There are five inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Yb–F bond distances ranging from 1.47–2.11 Å. In the second Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Yb–F bond distances ranging from 1.63–2.98 Å. In the third Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Yb–F bond distances ranging from 1.65–2.81 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Yb–F bond distances ranging from 1.46–2.11 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Yb–F bond distances ranging from 1.63–2.93 Å. There are thirty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Yb3+ atom. In the seventh F1- site, F1- is bonded in a 12-coordinate geometry to three Ca2+, three Yb3+, and six F1- atoms. There are a spread of F–F bond distances ranging from 2.23–2.98 Å. In the eighth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Yb3+ atom. In the ninth F1- site, F1- is bonded in a distorted L-shaped geometry to two Ca2+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one F1- atom. In the twelfth F1- site, F1- is bonded in a distorted water-like geometry to two Ca2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb3+ and one F1- atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Yb3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one F1- atom. The F–F bond length is 2.48 Å. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb3+ and one F1- atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Yb3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the twenty-third F1- site, F1- is bonded in a distorted water-like geometry to two Ca2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Ca2+ and three F1- atoms. The F–F bond length is 2.11 Å. In the twenty-fifth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Yb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted L-shaped geometry to two Ca2+ and one F1- atom. In the twenty-seventh F1- site, F1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Yb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Ca2+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one Yb3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Yb3+, and one F1- atom. In the thirty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the thirty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Yb3+, and one F1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlH10IO8 by Materials Project

Ca2AlH10O8I crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca2AlH10O8I sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share edges with three equivalent AlO6 octahedra and edges with three equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share edges with three equivalent AlO6 octahedra and edges with three equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with six CaO7 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one I1- atom. The H–O bond length is 0.99 Å. The H–I bond length is 2.41 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. I1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Materials Data on Ta21Te13 by Materials Project

Ta21Te13 crystallizes in the hexagonal P6mm space group. The structure is two-dimensional and consists of one Ta21Te13 sheet oriented in the (0, 0, 1) direction. there are fourteen inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to nine Ta and three Te atoms. There are a spread of Ta–Ta bond distances ranging from 2.79–3.09 Å. There are a spread of Ta–Te bond distances ranging from 2.87–3.15 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to three Ta and four Te atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–Te bond distances ranging from 2.87–3.36 Å. In the third Ta site, Ta is bonded in a distorted L-shaped geometry to two equivalent Ta and four Te atoms. Both Ta–Ta bond lengths are 2.94 Å. There are two shorter (2.89 Å) and two longer (3.61 Å) Ta–Te bond lengths. In the fourth Ta site, Ta is bonded in a distorted linear geometry to six Ta and two Te atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Ta–Ta bond lengths. There are one shorter (2.79 Å) and one longer (2.81 Å) Ta–Te bond lengths. In the fifth Ta site, Ta is bonded in a linear geometry to eight Ta and two Te atoms. There are a spread of Ta–Ta bond distances ranging from 3.03–3.20 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Ta–Te bond lengths. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to eight Ta and four Te atoms. There are a spread of Ta–Ta bond distances ranging from 2.86–3.19 Å. There are a spread of Ta–Te bond distances ranging from 2.87–3.56 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta and three equivalent Te atoms. All Ta–Ta bond lengths are 2.83 Å. All Ta–Te bond lengths are 2.93 Å. In the eighth Ta site, Ta is bonded in a 2-coordinate geometry to six Ta and four Te atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Ta–Ta bond lengths. There are a spread of Ta–Te bond distances ranging from 2.83–3.39 Å. In the ninth Ta site, Ta is bonded in a 2-coordinate geometry to four Ta and three Te atoms. There are a spread of Ta–Ta bond distances ranging from 2.88–2.93 Å. There are a spread of Ta–Te bond distances ranging from 2.84–3.48 Å. In the tenth Ta site, Ta is bonded in a 12-coordinate geometry to nine Ta and three Te atoms. The Ta–Ta bond length is 2.96 Å. There are one shorter (2.87 Å) and two longer (3.07 Å) Ta–Te bond lengths. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to nine Ta and three Te atoms. The Ta–Ta bond length is 2.84 Å. There are one shorter (2.82 Å) and two longer (3.20 Å) Ta–Te bond lengths. In the twelfth Ta site, Ta is bonded in a 12-coordinate geometry to nine Ta and three Te atoms. The Ta–Ta bond length is 2.82 Å. There are one shorter (2.92 Å) and two longer (3.03 Å) Ta–Te bond lengths. In the thirteenth Ta site, Ta is bonded in a 12-coordinate geometry to nine Ta and three Te atoms. There are two shorter (2.82 Å) and one longer (3.05 Å) Ta–Ta bond lengths. There are two shorter (2.93 Å) and one longer (3.22 Å) Ta–Te bond lengths. In the fourteenth Ta site, Ta is bonded in a linear geometry to twelve Ta and two Te atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Ta–Te bond lengths. There are eleven inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Ta atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fifth Te site, Te is bonded in a 3-coordinate geometry to three Ta atoms. In the sixth Te site, Te is bonded in a 1-coordinate geometry to seven Ta atoms. In the seventh Te site, Te is bonded in a 5-coordinate geometry to five Ta atoms. In the eighth Te site, Te is bonded in a 3-coordinate geometry to three Ta atoms. In the ninth Te site, Te is bonded in a 3-coordinate geometry to three equivalent Ta atoms. In the tenth Te site, Te is bonded in a 1-coordinate geometry to seven Ta atoms. In the eleventh Te site, Te is bonded in a 1-coordinate geometry to seven Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W6CCl16 by Materials Project

W6CCl16 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two W6CCl16 sheets oriented in the (0, 0, 1) direction. there are four inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.61 Å. In the second W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. The W–C bond length is 2.15 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.64 Å. In the third W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 42°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.46 Å. In the fourth W+3.33+ site, W+3.33+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner, edge, and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 42°. The W–C bond length is 2.20 Å. There are a spread of W–Cl bond distances ranging from 2.41–2.47 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six W+3.33+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two W+3.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Co3V sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to one V and six Co atoms to form distorted corner-sharing VVCo6 hexagonal pyramids. The V–V bond length is 2.53 Å. There are three shorter (2.28 Å) and three longer (2.40 Å) V–Co bond lengths. In the second V site, V is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All V–Co bond lengths are 2.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent V and four equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two V and five Co atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi2O5 by Materials Project

TiO2SrTiO3 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2SrTiO3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.52 Å) and two longer (2.60 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.65 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.36 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO5 trigonal bipyramid and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.65–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3P4 by Materials Project

Sn3P4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Sn3P4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent P3- atoms to form SnP4 tetrahedra that share corners with four equivalent SnP4 tetrahedra and corners with four equivalent PSn3P tetrahedra. There are two shorter (2.65 Å) and two longer (2.70 Å) Sn–P bond lengths. In the second Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Sn–P bond distances ranging from 2.69–2.80 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three Sn4+ and one P3- atom to form distorted corner-sharing PSn3P tetrahedra. The P–P bond length is 2.18 Å. In the second P3- site, P3- is bonded to three equivalent Sn4+ and one P3- atom to form PSn3P tetrahedra that share corners with two equivalent SnP4 tetrahedra and corners with nine PSn3P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu13I15 by Materials Project

Cu2I3Cu11I12 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu11I12 sheet oriented in the (0, 0, 1) direction and one Cu2I3 sheet oriented in the (0, 0, 1) direction. In the Cu11I12 sheet, there are eleven inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.58–2.70 Å. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the third Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the fourth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the fifth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the sixth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the seventh Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the eighth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.63 Å. In the ninth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.63 Å. In the tenth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.64 Å. In the eleventh Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.46–2.68 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.15+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.15+ atoms. In the third I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the fifth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the sixth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the seventh I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the eighth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the ninth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the Cu2I3 sheet, there are two inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.47–2.71 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.15+ atoms. In the second I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the third I1- site, I1- is bonded in a single-bond geometry to one Cu+1.15+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeF2 by Materials Project

BeF2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one BeF2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.41–1.54 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Se3 by Materials Project

Sc2Se3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sc2Se3 sheet oriented in the (1, -1, 1) direction. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to one Sc3+ and four Se2- atoms. The Sc–Sc bond length is 2.24 Å. There are a spread of Sc–Se bond distances ranging from 2.26–2.50 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to one Sc3+ and four Se2- atoms. The Sc–Sc bond length is 2.24 Å. There are a spread of Sc–Se bond distances ranging from 2.23–2.50 Å. In the third Sc3+ site, Sc3+ is bonded in a 2-coordinate geometry to one Sc3+ and four Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.20–2.56 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 2-coordinate geometry to one Sc3+ and four Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.21–2.58 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Sc3+ and one Se2- atom. The Se–Se bond length is 2.21 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Sc3+ and one Se2- atom. The Se–Se bond length is 2.20 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sc3+ and two Se2- atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sc3+ and two Se2- atoms. There are one shorter (2.21 Å) and one longer (2.29 Å) Se–Se bond lengths. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sc3+ and two Se2- atoms. The Se–Se bond length is 2.29 Å. In the sixth Se2- site, Se2- is bonded in a distorted linear geometry to two Sc3+ and two Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on LaO3 by Materials Project

LaO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LaO3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 1.80–3.24 Å. In the second La site, La is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 1.82–3.24 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one La atom. In the second O site, O is bonded in a 1-coordinate geometry to four La and one O atom. The O–O bond length is 1.65 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent La and one O atom. The O–O bond length is 1.65 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to four La and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one La atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent La and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2F by Materials Project

Ca2F crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four Ca2F sheets oriented in the (1, 0, 0) direction. In two of the Ca2F sheets, there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a trigonal non-coplanar geometry to three F atoms. All Ca–F bond lengths are 2.36 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.41 Å. In the fourth Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.36 Å. In the fifth Ca site, Ca is bonded in a single-bond geometry to one F atom. The Ca–F bond length is 2.36 Å. In the sixth Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Ca–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the third F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In two of the Ca2F sheets, there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two F atoms. Both Ca–F bond lengths are 2.36 Å. In the second Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Ca–F bond lengths. In the third Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.37 Å. In the fourth Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.37 Å. There are two inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Cu9S16 by Materials Project

Cu9S16 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Cu9S16 sheets oriented in the (0, 0, 1) direction. there are nine inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six S+1.50- atoms to form CuS6 octahedra that share corners with six equivalent SS12 cuboctahedra, edges with six equivalent CuS6 octahedra, and a faceface with one SS12 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.42 Å) Cu–S bond lengths. In the second Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form CuS4 tetrahedra that share corners with three equivalent SS12 cuboctahedra, corners with seven CuS4 tetrahedra, and edges with three equivalent SS12 cuboctahedra. There are one shorter (2.13 Å) and three longer (2.23 Å) Cu–S bond lengths. In the third Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.13 Å) and three longer (2.22 Å) Cu–S bond lengths. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.22 Å) Cu–S bond lengths. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.21 Å) Cu–S bond lengths. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.20 Å. In the seventh Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.20 Å. In the eighth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.19 Å) and three longer (2.21 Å) Cu–S bond lengths. In the ninth Cu+2.67+ site, Cu+2.67+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.23 Å) Cu–S bond lengths. There are sixteen inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+2.67+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Cu+2.67+ atoms. In the third S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Cu+2.67+ and three equivalent S+1.50- atoms. All S–S bond lengths are 3.81 Å. In the fourth S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form SS12 cuboctahedra that share corners with nine SS12 cuboctahedra, corners with six equivalent CuS6 octahedra, edges with fifteen SS12 cuboctahedra, faces with twelve SS12 cuboctahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (3.53 Å) and six longer (3.62 Å) S–S bond lengths. In the fifth S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form a mixture of edge, face, and corner-sharing SS12 cuboctahedra. There are three shorter (3.55 Å) and six longer (3.62 Å) S–S bond lengths. In the sixth S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form a mixture of edge, face, and corner-sharing SS12 cuboctahedra. There are a spread of S–S bond distances ranging from 3.50–3.62 Å. In the seventh S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form SS12 cuboctahedra that share corners with nine SS12 cuboctahedra, corners with three equivalent CuS4 tetrahedra, edges with fifteen SS12 cuboctahedra, edges with three equivalent CuS4 tetrahedra, and faces with twelve SS12 cuboctahedra. There are three shorter (3.61 Å) and six longer (3.62 Å) S–S bond lengths. In the eighth S+1.50- site, S+1.50- is bonded to twelve S+1.50- atoms to form a mixture of edge, face, and corner-sharing SS12 cuboctahedra. All S–S bond lengths are 3.62 Å. In the ninth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+2.67+ and three equivalent S+1.50- atoms. In the tenth S+1.50- site, S+1.50- is bonded in a linear geometry to two Cu+2.67+ atoms. In the eleventh S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the twelfth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the thirteenth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the fourteenth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the fifteenth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra. In the sixteenth S+1.50- site, S+1.50- is bonded to four Cu+2.67+ atoms to form corner-sharing SCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu14I19 by Materials Project

Cu14I19 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu14I19 sheet oriented in the (0, 0, 1) direction. there are thirteen inequivalent Cu+1.36+ sites. In the first Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with six II12 cuboctahedra, corners with six equivalent CuI4 tetrahedra, and edges with three equivalent II12 cuboctahedra. There are a spread of Cu–I bond distances ranging from 2.48–2.66 Å. In the second Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three equivalent II12 cuboctahedra, corners with six equivalent CuI4 tetrahedra, and edges with three equivalent II12 cuboctahedra. There are a spread of Cu–I bond distances ranging from 2.49–2.66 Å. In the third Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.74 Å. In the fourth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.66 Å) Cu–I bond lengths. In the fifth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.64 Å) Cu–I bond lengths. In the sixth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the seventh Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the eighth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the ninth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the tenth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the eleventh Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the twelfth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.58–2.63 Å. In the thirteenth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three equivalent II12 cuboctahedra and corners with nine CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.50–2.68 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.20 Å) and two longer (4.27 Å) I–I bond lengths. In the second I1- site, I1- is bonded to twelve I1- atoms to form II12 cuboctahedra that share corners with six equivalent II12 cuboctahedra, corners with six CuI4 tetrahedra, edges with six equivalent II12 cuboctahedra, edges with three equivalent CuI4 tetrahedra, and faces with six equivalent II12 cuboctahedra. There are a spread of I–I bond distances ranging from 4.17–4.24 Å. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ and three equivalent I1- atoms. In the fourth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.20 Å) and two longer (4.23 Å) I–I bond lengths. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.35 Å) and two longer (4.39 Å) I–I bond lengths. In the sixth I1- site, I1- is bonded to twelve I1- atoms to form II12 cuboctahedra that share corners with six equivalent II12 cuboctahedra, corners with six CuI4 tetrahedra, edges with six equivalent II12 cuboctahedra, edges with three equivalent CuI4 tetrahedra, and faces with six equivalent II12 cuboctahedra. There are four shorter (4.22 Å) and two longer (4.24 Å) I–I bond lengths. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ atom. In the eighth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ atoms. In the ninth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the thirteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the fourteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the fifteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the sixteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the seventeenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the eighteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗