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DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.25 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.94 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.85–3.15 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.16 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.20 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (3.03 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.22 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.26 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.27 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.78 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.69 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.63 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.63 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.54 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.58 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.45 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.94 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 2-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.68–2.86 Å. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.57 Å. In the fourteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to two Mg and five Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighteenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb20N17 by Materials Project

Nb20N17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb+2.55+ sites. In the first Nb+2.55+ site, Nb+2.55+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Nb–N bond lengths. In the second Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with seven NbN5 square pyramids, edges with four NbN6 octahedra, and edges with four NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.20–2.30 Å. In the third Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with eight NbN5 square pyramids, edges with three NbN6 octahedra, and edges with five NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.21–2.31 Å. In the fourth Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN6 octahedra, corners with four equivalent NbN5 square pyramids, an edgeedge with one NbN6 octahedra, and edges with five NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–N bond distances ranging from 2.21–2.28 Å. In the fifth Nb+2.55+ site, Nb+2.55+ is bonded to six N3- atoms to form NbN6 octahedra that share a cornercorner with one NbN6 octahedra, corners with five NbN5 square pyramids, an edgeedge with one NbN6 octahedra, and edges with nine NbN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.22 Å) and one longer (2.27 Å) Nb–N bond lengths. In the sixth Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with three NbN6 octahedra, corners with four NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.22 Å) and one longer (2.24 Å) Nb–N bond lengths. In the seventh Nb+2.55+ site, Nb+2.55+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with two equivalent NbN6 octahedra, corners with five NbN5 square pyramids, edges with two NbN6 octahedra, and edges with six NbN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–N bond distances ranging from 2.20–2.30 Å. In the eighth Nb+2.55+ site, Nb+2.55+ is bonded to six N3- atoms to form NbN6 octahedra that share a cornercorner with one NbN6 octahedra, corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with ten NbN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–N bond distances ranging from 2.21–2.26 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh N3- site, N3- is bonded to six Nb+2.55+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.84 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.04 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are two shorter (2.89 Å) and one longer (3.02 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.85–3.01 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.01 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.16 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.00 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.84 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.20 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.25 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.11 Å. In the fifteenth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.11 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.08 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.69 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.69 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.80 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to six Mg and two Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the tenth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8As5 by Materials Project

Zr8As5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.75–2.88 Å. In the second Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.86 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.76 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.71–2.90 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.82 Å. In the ninth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.96 Å. In the eleventh Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.79–2.96 Å. In the twelfth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.86 Å) Zr–As bond lengths. In the thirteenth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Zr–As bond lengths. In the fourteenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.73–2.84 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.80 Å. In the sixteenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.97–3.11 Å. There are ten inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the tenth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO2F4 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.12–2.27 Å. There are two shorter (2.07 Å) and one longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. There are one shorter (1.99 Å) and two longer (2.11 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. There are one shorter (2.10 Å) and one longer (2.26 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO2F4 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.90–2.42 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.17–2.31 Å. There are a spread of Li–F bond distances ranging from 1.99–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are one shorter (1.89 Å) and one longer (2.37 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.02–2.50 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.18–2.29 Å. There are two shorter (2.05 Å) and one longer (2.10 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.94–2.54 Å. The Li–F bond length is 2.20 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the second V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with five LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. The V–F bond length is 2.17 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with five LiO3F3 octahedra, edges with four LiO4F2 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.96–2.03 Å. Both V–F bond lengths are 2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with two FLi3V3 octahedra, corners with four OLi6 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two OLi6 octahedra, corners with four FLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form distorted FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4Si7 by Materials Project

Re4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.54–2.87 Å. In the second Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.46–2.91 Å. In the third Re3+ site, Re3+ is bonded in a distorted hexagonal planar geometry to six Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.43–2.48 Å. In the fourth Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.57–2.73 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.64–2.68 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.78 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. The Si–Si bond length is 2.67 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are one shorter (2.59 Å) and three longer (2.60 Å) Si–Si bond lengths. In the sixth Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to five Re3+ and one Si+1.71- atom. In the seventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6Pb4S13 by Materials Project

Pb4Sb6S13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.55 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.43 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.49 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.53 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.66 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.33 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.27 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.45 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.05 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.92 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.23 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.81 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.51–3.12 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.01 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.93 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–2.91 Å. In the ninth Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share edges with two equivalent SbS6 octahedra and edges with two equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.58–3.16 Å. In the tenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–3.18 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.29 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.31 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the eleventh S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the twelfth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the thirteenth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form edge-sharing SSb4Pb square pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the fifteenth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form edge-sharing SSb4Pb square pyramids. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the twenty-second S2- site, S2- is bonded to two equivalent Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-fifth S2- site, S2- is bonded to two equivalent Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5P5I3 by Materials Project

Ba5P5I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five P+1.40- and two equivalent I1- atoms to form distorted BaP5I2 pentagonal bipyramids that share corners with two equivalent PBa5P octahedra and faces with two equivalent BaP5I2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 116°. There are a spread of Ba–P bond distances ranging from 3.07–3.48 Å. Both Ba–I bond lengths are 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six P+1.40- and three I1- atoms. There are a spread of Ba–P bond distances ranging from 3.17–3.58 Å. There are two shorter (3.59 Å) and one longer (3.65 Å) Ba–I bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five P+1.40- and three I1- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.42 Å. There are two shorter (3.61 Å) and one longer (3.66 Å) Ba–I bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six P+1.40- and three I1- atoms. There are a spread of Ba–P bond distances ranging from 3.29–3.58 Å. There are two shorter (3.67 Å) and one longer (3.94 Å) Ba–I bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to five P+1.40- and three equivalent I1- atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with four PBa5P octahedra, edges with four equivalent BaP5I3 hexagonal bipyramids, and faces with two equivalent BaP5I3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–114°. There are a spread of Ba–P bond distances ranging from 3.18–3.47 Å. There are two shorter (3.61 Å) and one longer (3.83 Å) Ba–I bond lengths. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to five Ba2+ and one P+1.40- atom to form distorted PBa5P octahedra that share corners with two equivalent BaP5I3 hexagonal bipyramids, corners with two equivalent PBa5P octahedra, corners with seven IBa5 trigonal bipyramids, edges with four equivalent PBa5P octahedra, edges with four IBa5 trigonal bipyramids, and a faceface with one PBa5P octahedra. The corner-sharing octahedral tilt angles are 55°. The P–P bond length is 2.17 Å. In the second P+1.40- site, P+1.40- is bonded in a 6-coordinate geometry to six Ba2+ and two P+1.40- atoms. The P–P bond length is 2.18 Å. In the third P+1.40- site, P+1.40- is bonded to five Ba2+ and one P+1.40- atom to form distorted PBa5P octahedra that share corners with two equivalent BaP5I3 hexagonal bipyramids, corners with two equivalent PBa5P octahedra, corners with eight IBa5 trigonal bipyramids, edges with four PBa5P octahedra, edges with two equivalent IBa5 trigonal bipyramids, and a faceface with one PBa5P octahedra. The corner-sharing octahedral tilt angles are 55°. In the fourth P+1.40- site, P+1.40- is bonded to five Ba2+ and one P+1.40- atom to form distorted PBa5P octahedra that share corners with two equivalent BaP5I2 pentagonal bipyramids, a cornercorner with one IBa5 trigonal bipyramid, edges with four PBa5P octahedra, and edges with two equivalent IBa5 trigonal bipyramids. The P–P bond length is 2.18 Å. In the fifth P+1.40- site, P+1.40- is bonded in a 6-coordinate geometry to six Ba2+ and two P+1.40- atoms. The P–P bond length is 2.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to five Ba2+ atoms to form distorted IBa5 trigonal bipyramids that share corners with six PBa5P octahedra, edges with five PBa5P octahedra, and edges with four IBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–44°. In the second I1- site, I1- is bonded to five Ba2+ atoms to form distorted IBa5 trigonal bipyramids that share corners with ten PBa5P octahedra, corners with two equivalent IBa5 trigonal bipyramids, edges with three equivalent PBa5P octahedra, and edges with four IBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–65°. In the third I1- site, I1- is bonded in a square co-planar geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Pb4F17 by Materials Project

Er3Pb4F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.34 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.48 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.32 Å. In the fifth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.53 Å. In the sixth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.64 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.75 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.93 Å. In the third Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.99 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.81 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.75 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.88 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.91 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Pb2+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.69–2.80 Å. In the second F1- site, F1- is bonded to four Pb2+ and one F1- atom to form FPb4F tetrahedra that share corners with ten FEr2Pb2 tetrahedra, edges with six FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the third F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FErPb3 tetrahedra. In the fourth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3F tetrahedra and edges with four FEr2Pb2 tetrahedra. In the fifth F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FErPb3 tetrahedra. In the sixth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FEr2Pb2 tetrahedra, edges with five FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the seventh F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FEr2Pb2 tetrahedra, edges with five FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the eighth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3 tetrahedra and edges with four FEr2Pb2 tetrahedra. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the tenth F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FErPb3 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the thirteenth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3 tetrahedra and edges with four FErPb3F tetrahedra. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FErPb3F tetrahedra, edges with five FEr2Pb2 tetrahedra, and faces with three FErPb3F tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Er3+ atoms. In the twentieth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FEr2Pb2 tetrahedra, edges with five FErPb3 tetrahedra, and faces with three FErPb3F tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the twenty-third F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3F tetrahedra and edges with four FErPb3 tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Er3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the twenty-sixth F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FEr2Pb2 tetrahedra. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Er3+ and one Pb2+ atom. In the twenty-eighth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3F tetrahedra and edges with four FErPb3 tetrahedra. In the twenty-ninth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FErPb3 tetrahedra, edges with five FEr2Pb2 tetrahedra, and faces with three FErPb3F tetrahedra. In the thirtieth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FErPb3 tetrahedra, edges with five FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the thirty-first F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3 tetrahedra and edges with five FErPb3F tetrahedra. In the thirty-second F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing FEr2Pb2 tetrahedra. In the thirty-third F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FEr2Pb2 tetrahedra. In the thirty-fourth F1- site, F1- is bonded to four Pb2+ and one F1- atom to form distorted FPb4F tetrahedra that share corners with ten FEr2Pb2 tetrahedra, edges with six FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11Ti10O21 by Materials Project

Na11Ti10O21 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.28–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Na–O bond distances ranging from 2.36–2.38 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with five NaO6 octahedra, and edges with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Na–O bond distances ranging from 2.24–2.27 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Na–O bond distances ranging from 2.35–2.38 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.27–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. There are eleven inequivalent Ti+3.10+ sites. In the first Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 2.24–2.43 Å. In the second Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 2.02–2.11 Å. In the fourth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the fifth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ti–O bond distances ranging from 2.06–2.11 Å. In the sixth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the seventh Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. In the eighth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.12 Å. In the ninth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NaO6 octahedra, edges with five TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ti–O bond distances ranging from 2.02–2.17 Å. In the tenth Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ti–O bond distances ranging from 2.05–2.12 Å. In the eleventh Ti+3.10+ site, Ti+3.10+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fifth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the seventh O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Ti+3.10+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa3Ti3 octahedra and edges with twelve ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the nineteenth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O2- site, O2- is bonded to three Na1+ and three Ti+3.10+ atoms to form ONa3Ti3 octahedra that share corners with six ONa4Ti2 octahedra and edges with twelve ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the twenty-first O2- site, O2- is bonded to three Na1+ and three Ti+3.1

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl9SbSe6 by Materials Project

Tl9SbSe6 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are eleven inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.05–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.00–3.72 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.86 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.06–3.61 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.98–3.85 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.99–3.77 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are one shorter (3.11 Å) and four longer (3.44 Å) Tl–Se bond lengths. In the eighth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.18–3.51 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.69 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.05–3.40 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are four shorter (3.23 Å) and one longer (3.26 Å) Tl–Se bond lengths. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form corner-sharing SbSe6 octahedra. There are a spread of Sb–Se bond distances ranging from 2.78–3.11 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.66–3.38 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form corner-sharing SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 34°. There are one shorter (2.53 Å) and four longer (3.10 Å) Sb–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Tl1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to eight Tl1+ and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to eight Tl1+ and one Sb3+ atom. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sb3+ atom. In the eighth Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to eight Tl1+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted octahedral geometry to five Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Bi5O13 by Materials Project

K9Bi5O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one KO5 square pyramid, a cornercorner with one BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with five KO6 octahedra, edges with two equivalent KO5 square pyramids, edges with two equivalent BiO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with two KO6 octahedra, a cornercorner with one BiO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of K–O bond distances ranging from 2.63–3.01 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one KO6 octahedra, corners with two equivalent KO5 square pyramids, a cornercorner with one BiO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and edges with four KO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three KO6 octahedra, a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one KO5 square pyramid, and edges with three KO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. In the fifth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, corners with three equivalent KO5 square pyramids, corners with two equivalent BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with two KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of K–O bond distances ranging from 2.68–2.85 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.13 Å. In the seventh K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one BiO4 tetrahedra, corners with three KO5 trigonal bipyramids, edges with two equivalent KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.60–2.99 Å. In the eighth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three KO6 octahedra, corners with two equivalent BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with three equivalent KO6 octahedra, an edgeedge with one KO5 square pyramid, an edgeedge with one BiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.43 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three KO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four KO5 trigonal bipyramids, and edges with three KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–75°. There are two shorter (2.04 Å) and two longer (2.05 Å) Bi–O bond lengths. In the third Bi+3.40+ site, Bi+3.40+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.69 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.91 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.40 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Bi+3.40+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra, corners with two OK4Bi trigonal bipyramids, edges with four OK5Bi octahedra, and edges with two equivalent OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi+3.40+ atom. In the fourth O2- site, O2- is bonded to four K1+ and two Bi+3.40+ atoms to form distorted OK4Bi2 octahedra that share corners with four OK5Bi octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, edges with two equivalent OK5Bi octahedra, an edgeedge with one OK3Bi2 square pyramid, and edges with three OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–12°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Bi+3.40+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Bi+3.40+ atoms. In the eighth O2- site, O2- is bonded to four K1+ and one Bi+3.40+ atom to form distorted OK4Bi trigonal bipyramids that share a cornercorner with one OK5Bi octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, and edges with five OK5Bi octahedra. The corner-sharing octahedral tilt angles are 82°. In the ninth O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra and an edgeedge with one OK4Bi trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–27°. In the tenth O2- site, O2- is bonded to three K1+ and two Bi+3.40+ atoms to form distorted OK3Bi2 square pyramids that share corners with two equivalent OK3Bi2 square pyramids, corners with two equivalent OK3Bi2 trigonal bipyramids, edges with three OK5Bi octahedra, and an edgeedge with one OK3Bi2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra, edges with two equivalent OK3Bi2 square pyramids, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–27°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi+3.40+ atom. In the thirteenth O2- site, O2- is bonded to three K1+ and two equivalent Bi+3.40+ atoms to form distorted OK3Bi2 trigonal bipyramids that share corners with two OK5Bi octahedra, corners with two equivalent OK3Bi2 square pyramids, a cornercorner with one OK4Bi trigonal bipyramid, edges with three OK5Bi octahedra, an edgeedge with one OK3Bi2 square pyramid, and an edgeedge with one OK3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Al5O16 by Materials Project

Na17Al5O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.93 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.76 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.44 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.50 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to four Na1+ and two Al3+ atoms to form distorted edge-sharing ONa4Al2 octahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Nb2CN10O by Materials Project

Ba9Nb2CN10O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.87–3.29 Å. The Ba–O bond length is 2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.19 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- and one O2- atom to form distorted BaN5O octahedra that share a cornercorner with one BaN5O octahedra, a cornercorner with one BaN4O square pyramid, a cornercorner with one NbN4 tetrahedra, a cornercorner with one BaN4O trigonal bipyramid, edges with three BaN5O octahedra, an edgeedge with one BaN4O square pyramid, an edgeedge with one NbN4 tetrahedra, and edges with two BaN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ba–N bond distances ranging from 2.64–3.09 Å. The Ba–O bond length is 2.65 Å. In the fourth Ba2+ site, Ba2+ is bonded to five N3- and one O2- atom to form BaN5O octahedra that share corners with two equivalent BaN5O octahedra, a cornercorner with one NbN4 tetrahedra, edges with two equivalent BaN5O octahedra, edges with two equivalent BaN4O square pyramids, an edgeedge with one NbN4 tetrahedra, and edges with two BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ba–N bond distances ranging from 2.87–2.95 Å. The Ba–O bond length is 2.90 Å. In the fifth Ba2+ site, Ba2+ is bonded to five N3- and one O2- atom to form distorted BaN5O octahedra that share corners with three BaN5O octahedra, a cornercorner with one BaN4O square pyramid, a cornercorner with one NbN4 tetrahedra, a cornercorner with one BaN4O trigonal bipyramid, edges with two BaN5O octahedra, an edgeedge with one BaN4O square pyramid, edges with two NbN4 tetrahedra, and edges with two equivalent BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–34°. There are a spread of Ba–N bond distances ranging from 2.81–3.13 Å. The Ba–O bond length is 2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded to five N3- atoms to form BaN5 trigonal bipyramids that share corners with three equivalent BaN4O square pyramids, corners with four NbN4 tetrahedra, and edges with four BaN5O octahedra. There are a spread of Ba–N bond distances ranging from 2.72–3.01 Å. In the seventh Ba2+ site, Ba2+ is bonded to four N3- and one O2- atom to form distorted BaN4O square pyramids that share corners with two BaN5O octahedra, corners with two NbN4 tetrahedra, corners with four BaN5 trigonal bipyramids, edges with four BaN5O octahedra, an edgeedge with one BaN4O square pyramid, and an edgeedge with one NbN4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–83°. There are a spread of Ba–N bond distances ranging from 2.69–3.17 Å. The Ba–O bond length is 2.69 Å. In the eighth Ba2+ site, Ba2+ is bonded to four N3- and one O2- atom to form distorted BaN4O trigonal bipyramids that share corners with two BaN5O octahedra, a cornercorner with one BaN4O square pyramid, corners with four NbN4 tetrahedra, edges with two BaN5O octahedra, and an edgeedge with one BaN4O trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–98°. There are a spread of Ba–N bond distances ranging from 2.67–3.07 Å. The Ba–O bond length is 2.95 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.68–3.42 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share a cornercorner with one BaN4O square pyramid, corners with four BaN4O trigonal bipyramids, and edges with three BaN5O octahedra. There are a spread of Nb–N bond distances ranging from 1.95–2.00 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with three BaN5O octahedra, a cornercorner with one BaN4O square pyramid, corners with four BaN5 trigonal bipyramids, an edgeedge with one BaN5O octahedra, and an edgeedge with one BaN4O square pyramid. The corner-sharing octahedra tilt angles range from 57–84°. There are a spread of Nb–N bond distances ranging from 1.97–2.04 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the third N3- site, N3- is bonded to five Ba2+ and one Nb5+ atom to form distorted NBa5Nb octahedra that share edges with two equivalent OBa6 octahedra and edges with three NBa5Nb octahedra. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the seventh N3- site, N3- is bonded to five Ba2+ and one Nb5+ atom to form distorted NBa5Nb octahedra that share corners with two equivalent OBa6 octahedra, an edgeedge with one OBa6 octahedra, and edges with four NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 19–24°. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with two equivalent NBa5Nb octahedra and edges with three NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 19–24°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K13Na2W7N19 by Materials Project

K13Na2W7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.81–3.13 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.35 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.76–2.97 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.85–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.69–3.21 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.73–3.20 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.70–3.12 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.34 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.15 Å. In the eleventh K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.47 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.71–3.17 Å. In the thirteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.76–3.34 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with three WN4 tetrahedra and an edgeedge with one WN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.43–2.67 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.45 Å. In the third Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.68 Å. There are seven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.93 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.98 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.91 Å. In the fifth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.94 Å. In the sixth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.98 Å. In the seventh W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.97 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one W6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to five K1+, one Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to six K1+ and one W6+ atom. In the fifth N3- site, N3- is bonded to four K1+ and one W6+ atom to form distorted NK4W trigonal bipyramids that share corners with two equivalent NK2NaW2 trigonal bipyramids and edges with two NK4W trigonal bipyramids. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two W6+ atoms. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one W6+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one W6+ atom. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two W6+ atoms. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and two W6+ atoms. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one W6+ atom. In the thirteenth N3- site, N3- is bonded in a distorted see-saw-like geometry to two K1+ and two W6+ atoms. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one W6+ atom. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two W6+ atoms. In the sixteenth N3- site, N3- is bonded to two K1+, one Na1+, and two W6+ atoms to form distorted NK2NaW2 trigonal bipyramids that share corners with three NK2NaW2 trigonal bipyramids and an edgeedge with one NK4W trigonal bipyramid. In the seventeenth N3- site, N3- is bonded to one K1+, two Na1+, and two W6+ atoms to form distorted corner-sharing NKNa2W2 trigonal bipyramids. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two W6+ atoms. In the nineteenth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Mn2FeN8 by Materials Project

Sr8Mn2FeN8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.53–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.67–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.79 Å. Mn+2.50+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.73–1.78 Å. Fe3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.84 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Mn+2.50+ atom to form distorted NSr5Mn octahedra that share corners with five NSr5Fe octahedra and edges with five NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 19–66°. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Sr2+ and one Mn+2.50+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Mn+2.50+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Fe3+ atom to form distorted NSr5Fe octahedra that share corners with six NSr5Fe octahedra and edges with five NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sb14S23 by Materials Project

Cs4Sb14S23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.10 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.09 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.06 Å. There are fourteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.19 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.97 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.24 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.09 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.22 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. In the ninth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.05 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the eleventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–3.29 Å. In the twelfth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the thirteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. There are twenty-three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 trigonal pyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 tetrahedra. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to five Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6AgBi12PbS22 by Materials Project

AgCu6PbBi12S22 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.95 Å) Ag–S bond lengths. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with five BiS6 octahedra, corners with four BiS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with three BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–90°. There are a spread of Cu–S bond distances ranging from 2.23–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.40 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–3.19 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with four BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–81°. There are a spread of Cu–S bond distances ranging from 2.25–2.78 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 3.08–3.22 Å. There are twelve inequivalent Bi+2.92+ sites. In the first Bi+2.92+ site, Bi+2.92+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.24 Å. In the second Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.62–3.01 Å. In the third Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.68 Å) and two longer (3.09 Å) Bi–S bond lengths. In the fourth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.67–3.17 Å. In the fifth Bi+2.92+ site, Bi+2.92+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.41 Å. In the sixth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with eight BiS6 octahedra, and an edgeedge with one CuS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.64–3.08 Å. In the seventh Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–S bond distances ranging from 2.72–3.13 Å. In the eighth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three CuS4 trigonal pyramids, edges with five BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.77–2.96 Å. In the ninth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with nine BiS6 octahedra, an edgeedge with one BiS5 square pyramid, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Bi–S bond distances ranging from 2.76–3.07 Å. In the tenth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three CuS4 trigonal pyramids, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–S bond distances ranging from 2.64–3.21 Å. In the eleventh Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.09 Å. In the twelfth Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.10 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+ and three Bi+2.92+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi+2.92+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Bi+2.92+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi+2.92+ atom. In the fifth S2- site, S2- is bonded to one Cu1+ and three Bi+2.92+ atoms to form distorted SCuBi3 tetrahedra that share corners with two equivalent SBi5 square pyramids, corners with two equivalent SCuBi3 tetrahedra, and edges with three equivalent SBi5 square pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.92+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.92+ atoms. In the eighth S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.92+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Cu1+ and four Bi+2.92+ atoms to form distorted SCu2Bi4 octahedra that share a cornercorner with one SBi5Pb octahedra and edges with six SCu2Bi4 octahedra. The corner-sharing octahedral tilt angles are 6°. In the tenth S2- site, S2- is bonded to six Bi+2.92+ atoms to form SBi6 octahedra that share corners with two equivalent SCuBi5 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 2°. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two equivalent Bi+2.92+ atoms. In the twelfth S2- site, S2- is bonded to five Bi+2.92+ atoms to form distorted SBi5 square pyramids that share corners with two equivalent SCuBi3 tetrahedra, edges with four equivalent SBi5 square pyramids, and edges with three equivalent SCuBi3 tetrahedra. In the thirteenth S2- site, S2- is bonded to one Cu1+ and five Bi+2.92+ atoms to form SCuBi5 octahedra that share corners with two equivalent SBi6 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, edges with seven SBi5Pb octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+, two equivalent Pb2+, and one Bi+2.92+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+, one Cu1+, and two equivalent Bi+2.92+ atoms. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and two equivalent Bi+2.92+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+ and five Bi+2.92+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.92+ atoms. In the nineteenth S2- site, S2- is bonded to one Pb2+ and five Bi+2.92+ atoms to form SBi5Pb octahedra that share a cornercorner with one SCu2Bi4 octahedra and edges with six SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 6°. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and four Bi+2.92+ atoms. In the twenty-first S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.92+ atoms to form distorted SCu2Bi2 trigonal pyramids that share corners with two equivalent SCuBi5 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, an edgeedge with one SCuBi5 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.92+ atoms.

36 MATERIALS SCIENCE↗