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DOE OSTI2020

Materials Data on BaPb2(SO4)3 by Materials Project

BaPb2(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.13 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.10 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–3.08 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–3.10 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.07 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.07 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.07 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the ninth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the tenth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eleventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the twelfth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-first O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(B3O5)4 by Materials Project

K3Na(B3O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.45 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.39 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.42 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.40 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.41 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 2.52–2.84 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.88 Å. There are thirty-six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventeenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the eighteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the nineteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) B–O bond length. In the twentieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-seventh B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the thirtieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the thirty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the thirty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the thirty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two B3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the forty-first

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Pb(SO4)3 by Materials Project

Ba2Pb(SO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.12 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.13 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.67–3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.72–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.71–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.71–3.07 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the tenth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the eleventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the twelfth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Pb(SO4)3 by Materials Project

Ba2Pb(SO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.71–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.73–3.10 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.73–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.72–3.09 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the tenth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the eleventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the twelfth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Li2Y3Zr3P6(CO17)2 by Materials Project

Na6Li2Y3Zr3P6(CO17)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.89 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.84 Å. In the eleventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.87 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.45 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.52 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the fifth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the sixth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the seventeenth O site, O is bonded in a distorted linear geometry to two Na, one Y, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the forty-fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-seventh O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the forty-eighth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fiftieth O site, O is bonded in a 5

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Si5Se28 by Materials Project

Nd12Si5Se28 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.93–3.24 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.86–3.26 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.93–3.20 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.48 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.88–3.51 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.44 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.89–3.54 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.17 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.33 Å) Si–Se bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.32 Å) Si–Se bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.30 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.25 Å) and three longer (2.31 Å) Si–Se bond lengths. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.32 Å) Si–Se bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the ninth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.49 Å) and three longer (2.61 Å) Si–Se bond lengths. In the tenth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.45 Å) and three longer (2.71 Å) Si–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of corner and edge-sharing SeNd3Si trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded to four Nd3+ atoms to form distorted SeNd4 trigonal pyramids that share corners with two SeNd3Si tetrahedra and corners with two equivalent SeNd4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the eleventh Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the twelfth Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form distorted corner-sharing SeNd3Si tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Nd3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded to three equivalent Nd3+ and one Si4+ atom to form corner-sharing SeNd3Si tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Ta2VS12 by Materials Project

K9Ta2VS12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.79 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.78 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.79 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.79 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.79 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.78 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.88 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.79 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the twelfth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the thirteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the fourteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the fifteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the sixteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the seventeenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the eighteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the nineteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twentieth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the twenty-ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the thirtieth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the thirty-first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the third Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the fourth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the fifth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the sixth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the fourth V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.79 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.33 Å. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–Ta bond length is 2.28 Å. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. There are one shorter (3.33 Å) and one longer (3.41 Å) S–K bond lengths. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.42 Å. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.30 Å. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. There are one shorter (3.30 Å) and one longer (3.42 Å) S–K bond lengths. The S–Ta bond length is 2.28 Å. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.41 Å. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.28 Å. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the twenty-third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one V5+ atom. There are a spread of S–K bond distances ranging from 3.28–3.88 Å. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-eighth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the twenty-ninth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the thirtieth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. There are one shorter (3.43 Å) and one longer (3.51 Å) S–K bond lengths. In the thirty-third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. The S–K bond length is 3.59 Å. In the thirty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. The S–K bond length is 3.51 Å. The S–Ta bond length is 2.29 Å. In the thirty-fifth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. There are one shorter (3.31 Å) and one longer (3.59 Å) S–K bond lengths. In the thirty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-seventh S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the thirty-eighth S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the thirty-ninth S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the fortieth S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form distorted edge-sharing SK5Ta octahedra. In the forty-first S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the forty-second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form distorted edge-sharing SK5Ta octahedra. In the forty-third S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form disto

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Mo3O16 by Materials Project

Pr5Mo3O16 crystallizes in the cubic Pn-3n space group. The structure is three-dimensional. there are nineteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the third Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the fifth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the sixth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the seventh Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the eighth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the ninth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the tenth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the eleventh Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the twelfth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the thirteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the fourteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the fifteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the sixteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the seventeenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the eighteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the nineteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. There are eleven inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the fourth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the fifth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the sixth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the seventh Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the eighth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the ninth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the tenth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the eleventh Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Mo+5.67+ atom. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPb2(SO4)3 by Materials Project

BaPb2(SO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.09 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.06 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.07 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.07 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.69–3.06 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.70–3.06 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.67–3.06 Å. There are eleven inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the ninth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the tenth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eleventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. The O–S bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. The O–S bond length is 1.50 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. The O–S bond length is 1.51 Å. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr12Si5Se28 by Materials Project

Pr12Si5Se28 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.89–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.22 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.48 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.90–3.47 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.41 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.91–3.55 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.18 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.50 Å) and three longer (2.62 Å) Si–Se bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.29 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.34 Å) Si–Se bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.31 Å) Si–Se bond lengths. In the sixth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.46 Å) and three longer (2.73 Å) Si–Se bond lengths. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.25 Å) and three longer (2.31 Å) Si–Se bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Si–Se bond lengths. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.32 Å) Si–Se bond lengths. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.30 Å) Si–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SePr3Si trigonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with two SePr3Si tetrahedra and corners with two equivalent SePr4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the eleventh Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the twelfth Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form corner-sharing SePr3Si tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na3Nd3P6(O12F)2 by Materials Project

Ba4Nd3Na3(PO4)6F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.63 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.66 Å. In the third Na1+ site, Na1+ is bonded to four O2- and one F1- atom to form distorted NaO4F trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. The Na–F bond length is 3.20 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.60 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.67 Å. There are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.02 Å. There are one shorter (2.91 Å) and one longer (2.92 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. There are one shorter (2.88 Å) and one longer (2.95 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. There are one shorter (2.80 Å) and one longer (2.87 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.03 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Ba–F bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.04 Å. There are one shorter (3.13 Å) and one longer (3.31 Å) Ba–F bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–3.27 Å. The Ba–F bond length is 2.96 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–3.00 Å. The Ba–F bond length is 2.98 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.03 Å. There are one shorter (3.12 Å) and one longer (3.33 Å) Ba–F bond lengths. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.60 Å. There are one shorter (2.38 Å) and one longer (2.63 Å) Nd–F bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.74 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. There are one shorter (2.38 Å) and one longer (2.62 Å) Nd–F bond lengths. In the fifth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.69 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. All P–O bond lengths are 1.56 Å. In the eleventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.07 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.91 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Nd3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.91 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Ba2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.06 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.00 Å. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.83 Å. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.80 Å. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Nd3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.16 Å. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.72 Å. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Nd3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Nd3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the forty-sixth O2- site, O

36 MATERIALS SCIENCE↗
DOE OSTI2024

Chemical and architectural intricacy from nanoscale tetrahedra and their analogues

The tetrahedron, as the simplest platonic shape, is a profound building block with the potential to create intricate superstructures. Noteworthy designs utilizing tetrahedral building blocks include the Sierpiński tetrahedron (the most fundamental three-dimensional fractal), a one-dimensional helical structure known as the tetrahelix, and various crystalline and quasicrystalline packings. Historically, the practicality of tetrahedral superstructures has been evident, providing stable, well-defined frameworks for various constructions, including truss bridges, tower cranes, and electricity transmission line pylons. In the field of self-assembled nanocrystal superlattices, tetrahedral nanocrystals, as building blocks, occupy a unique place among all the possible nanoscale particles. Mathematical models, simulation work, and experimental studies using nanocrystals in the laboratory have suggested that self-assembled structures derived from nanoscale tetrahedral building blocks are notably intricate, giving rise to new horizons of high-entropy nanocrystal superlattices. An important implication from previous works is that such tetrahedral nanocrystal superlattices form through highly delicate interparticle interactions, emphasizing the importance of the fine features of these nanocrystals. In this article, we summarize the advances in superlattices assembled from tetrahedral nanocrystals. Here, we first define the tetrahedron and tetrahedron analogues based on Conway’s transformation and graph theory, underscoring their relevance to the crystallization process producing tetrahedral nanocrystals. Then, we showcase previous reports on the synthesis of tetrahedral nanocrystals and the resulting nanocrystal superstructures. Finally, we conclude by offering insights and perspective into the chemical and architectural intricacy that could emerge from tetrahedral nanocrystals.

Nanostructure↗
DOE OSTI2020

Materials Data on LaP5Cl18O17 by Materials Project

LaP5O17Cl18 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two LaP5O17Cl18 clusters. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.51–2.71 Å. There are five inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the third P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fifth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the second O site, O is bonded in a distorted linear geometry to one La and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.51 Å. In the eighth O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.50 Å. In the ninth O site, O is bonded in a distorted linear geometry to one La and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a distorted water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. There are eighteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the seventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventeenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighteenth Cl site, Cl is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTlGeSe4 by Materials Project

LaTlGeSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.39 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.37 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.39 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.37 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.38 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.38 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.39 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.35 Å. There are eight inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.92 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.92 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.55 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.55 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.55 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.53 Å. In the eighth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.53 Å. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.38–2.42 Å. In the eighth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, three Tl1+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twentieth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, three Tl1+, and one Ge4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirtieth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirty-first Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2B8O13 by Materials Project

Ag2B8O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.38 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.38 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–3.15 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.12 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.13 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.12 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.38 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.38 Å. There are thirty-two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the tenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the thirteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the nineteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twentieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twenty-third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the twenty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the twenty-sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twenty-seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twenty-eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the thirtieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the thirty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the forty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fiftieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the fifty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the fifty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa8V8O32 by Materials Project

LiLa8V8O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to one La3+ and five O2- atoms. The Li–La bond length is 2.56 Å. There are a spread of Li–O bond distances ranging from 1.77–2.34 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–3.03 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.51–3.01 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.04 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to one Li1+ and eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.90 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.98 Å. There are eight inequivalent V+4.88+ sites. In the first V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.79–1.86 Å. In the second V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. In the third V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the fourth V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. In the fifth V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the sixth V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the seventh V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the eighth V+4.88+ site, V+4.88+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, and one V+4.88+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one V+4.88+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three La3+, and one V+4.88+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V+4.88+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one V+4.88+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, and one V+4.88+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two La3+, and one V+4.88+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V+4.88+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two La3+, and one V+4.88+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V+4.88+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V+4.88+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one V+4.88+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V+4.88+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V+4.88+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Cu3(GeSe7)3 by Materials Project

Y7Cu3(GeSe7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.36 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.35 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.34 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.33 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.44 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.39 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.34 Å. In the eighth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.38 Å. In the ninth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.85–3.36 Å. In the tenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.44 Å. In the eleventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.88–3.29 Å. In the twelfth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.33 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.33 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.88–3.38 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–2.37 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–2.36 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are two shorter (2.33 Å) and one longer (2.37 Å) Cu–Se bond lengths. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.43 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.41 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. There are forty-two inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the third Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in an L-shaped geometry to one Y3+ and one Ge4+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eighth Se+1.71- site, Se+1.71- is bonded in an L-shaped geometry to one Y3+ and one Ge4+ atom. In the ninth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the tenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the eleventh Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the twelfth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the thirteenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the fourteenth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fifteenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the sixteenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the seventeenth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eighteenth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the nineteenth Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twentieth Se+1.71- site, Se+1.71- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the twenty-first Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twenty-second Se+1.71- site, Se+1.71- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the twenty-third Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twenty-fourth Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twenty-fifth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the twenty-sixth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the twenty-seventh Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the twenty-eighth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Y3+ and one Cu1+ atom. In the twenty-ninth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirtieth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-first Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-second Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-third Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-fourth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-fifth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-sixth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-seventh Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-eighth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Y3+ and one Cu1+ atom. In the thirty-ninth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the fortieth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the forty-first Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the forty-second Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ho3(MoO4)8 by Materials Project

Li7Ho3(MoO4)8 is Zircon-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.62 Å. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.35–2.60 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.46 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.48 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.46 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗