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DOE OSTI2020

Materials Data on AgAsS16N16(O4F3)2 by Materials Project

AgS12(N2O)6(N2S2O)2AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AgS12(N2O)6 clusters, two AsF6 clusters, and two N2S2O clusters. In each AgS12(N2O)6 cluster, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.83–3.24 Å. There are twelve inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.64 Å) N–S bond length. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the sixth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the seventh N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the eighth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the ninth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the tenth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the eleventh N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the twelfth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the eighth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the ninth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the tenth S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the eleventh S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the twelfth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N2S2O cluster, there are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr46(BC3)3 by Materials Project

Cr46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. Both Cr–C bond lengths are 2.14 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.53 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.12 Å. In the fifth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the sixth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two B atoms. The Cr–Cr bond length is 2.48 Å. Both Cr–B bond lengths are 2.13 Å. In the seventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the eighth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.62 Å. Both Cr–C bond lengths are 2.13 Å. In the ninth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the tenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the eleventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.65 Å. Both Cr–C bond lengths are 2.11 Å. In the twelfth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the thirteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the fourteenth Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. Both Cr–C bond lengths are 2.13 Å. In the fifteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the sixteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the seventeenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the eighteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the nineteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twentieth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twenty-first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the twenty-second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the twenty-third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the twenty-fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the twenty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the twenty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the twenty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the twenty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are a spread of Cr–C bond distances ranging from 2.08–2.10 Å. In the twenty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirtieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-first Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirty-second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-third Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. All Cr–C bond lengths are 2.09 Å. In the thirty-fourth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the thirty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.09 Å. In the thirty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.41 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Cr–C bond lengths. In the fortieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the forty-first Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and one B atom. The Cr–B bond length is 2.76 Å. In the forty-second Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and two B atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Cr–B bond lengths. In the forty-third Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fourth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fifth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-sixth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the second B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the third B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Er(PO4)2 by Materials Project

Na3Er(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.90 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 2.31–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.91 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 2.32–2.63 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.49 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.51 Å. There are four inequivalent P5+ sites. In the first 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 second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. 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. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Er3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Er3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Er3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Er3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Er3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Er3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Er3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Er3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Er3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Er3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb2(PS6)2 by Materials Project

KNb2(PS6)2 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of K–S bond distances ranging from 3.30–3.60 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of K–S bond distances ranging from 3.30–3.59 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S+1.50- atoms. There are a spread of Nb–S bond distances ranging from 2.54–2.64 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S+1.50- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.64 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. All P–S bond lengths are 2.06 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the third S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the fourth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.04 Å. In the fifth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the seventh S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the ninth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the tenth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the eleventh S+1.50- site, S+1.50- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the twelfth S+1.50- site, S+1.50- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MgZn5(BH4)15 by Materials Project

Li3MgZn5(BH4)15 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of two Li3MgZn5(BH4)15 frameworks. there are two inequivalent Li sites. In the first Li site, Li is bonded to seven H atoms to form distorted LiH7 pentagonal bipyramids that share a cornercorner with one BH4 tetrahedra and edges with three BH4 tetrahedra. There are a spread of Li–H bond distances ranging from 2.08–2.27 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There is four shorter (1.95 Å) and two longer (2.01 Å) Li–H bond length. Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.06–2.13 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.84–1.98 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There is two shorter (1.84 Å) and four longer (1.91 Å) Zn–H bond length. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.86–1.90 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the second B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the third B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one LiH7 pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fourth B site, B is bonded to four H atoms to form BH4 tetrahedra that share a cornercorner with one LiH7 pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. In the sixth B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.25 Å) B–H bond length. In the seventh B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one LiH7 pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are twenty-one inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Li and one B atom. In the second H site, H is bonded in a distorted L-shaped geometry to one Li and one B atom. In the third H site, H is bonded in a water-like geometry to one Li and one B atom. In the fourth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fifth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the sixth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the seventh H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eighth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the ninth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the tenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the twelfth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the fourteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the fifteenth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the sixteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the seventeenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eighteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the nineteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twentieth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-first H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.24 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.14 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.14 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.23 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.27 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.13 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.17 Å. There are eight 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 1.35–1.42 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 1.37–1.42 Å. In the 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 1.36–1.42 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 1.37–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. 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 1.34–1.42 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 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH16C4Cl3O4 by Materials Project

LaC4H16O4Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two LaC4H16O4Cl3 clusters. La3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.54–2.57 Å. There are a spread of La–Cl bond distances ranging from 2.87–2.95 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the second C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one C2-, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one La3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7C120 by Materials Project

Li7C120 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.40–2.43 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.38–2.44 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.38–2.45 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.39–2.43 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent C atoms. Both Li–C bond lengths are 2.36 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to two equivalent C atoms. Both Li–C bond lengths are 2.37 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent C atoms. Both Li–C bond lengths are 2.42 Å. There are sixty-four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the ninth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.42–1.47 Å. In the tenth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the twelfth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.47 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.55 Å) C–C bond length. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.55 Å) C–C bond length. In the fifteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.55 Å) C–C bond length. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.55 Å) C–C bond length. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.52 Å) C–C bond length. In the twenty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.52 Å) C–C bond length. In the twenty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.52 Å) C–C bond length. In the twenty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.52 Å) C–C bond length. In the twenty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.51 Å. In the twenty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.52 Å. In the twenty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.51 Å. In the twenty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.52 Å. In the twenty-ninth C site, C is bonded to one Li and three C atoms to form distorted corner-sharing CLiC3 tetrahedra. The C–C bond length is 1.43 Å. In the thirtieth C site, C is bonded to one Li and three C atoms to form distorted corner-sharing CLiC3 tetrahedra. The C–C bond length is 1.44 Å. In the thirty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the thirty-second C site, C is bonded to one Li and three C atoms to form distorted corner-sharing CLiC3 tetrahedra. The C–C bond length is 1.44 Å. In the thirty-third C site, C is bonded in a tetrahedral geometry to four C atoms. There is one shorter (1.52 Å) and one longer (1.61 Å) C–C bond length. In the thirty-fourth C site, C is bonded in a tetrahedral geometry to four C atoms. There is one shorter (1.52 Å) and one longer (1.60 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.52 Å. In the thirty-sixth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.52 Å. In the thirty-seventh C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the thirty-eighth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the thirty-ninth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the fortieth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the forty-first C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-second C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-third C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-fourth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-fifth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-sixth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-seventh C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-eighth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fiftieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fifty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fifty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fifty-third C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. Both C–C bond lengths are 1.60 Å. In the fifty-fourth C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) C–C bond length. In the fifty-fifth C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. The C–C bond length is 1.60 Å. In the fifty-sixth C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. The C–C bond length is 1.60 Å. In the fifty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-first C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra. In the sixty-second C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra. In the sixty-third C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra. In the sixty-fourth C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiFePCO7 by Materials Project

Na2LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.27–2.77 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 2.27–2.70 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.88 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.85 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.99 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.72 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.10–2.55 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.55 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.32 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.29 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–60°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Li1+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12FeSi3S20 by Materials Project

Ba12FeSi3S20 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 9-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.80 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.82 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.52 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.08–3.59 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.48 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.95- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.61 Å. Fe3+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are a spread of Fe–S bond distances ranging from 2.17–2.22 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S+1.95- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Si–S bond lengths. There are sixteen inequivalent S+1.95- sites. In the first S+1.95- site, S+1.95- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the second S+1.95- site, S+1.95- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third S+1.95- site, S+1.95- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the fourth S+1.95- site, S+1.95- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the fifth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the sixth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the seventh S+1.95- site, S+1.95- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the eighth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the ninth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the tenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the eleventh S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the twelfth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the thirteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fifteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the sixteenth S+1.95- site, S+1.95- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Y(PO4)2 by Materials Project

Na3Y(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.13 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.92 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 2.32–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.88 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 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 2.33–2.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.56 Å. There are four inequivalent P5+ sites. In the first 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 second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 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. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2ZrWO8 by Materials Project

Y2ZrWO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.42 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zr–O bond lengths are 2.04 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zr–O bond lengths are 2.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.85 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VP3(Pb3O8)2 by Materials Project

VP3(Pb3O8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V5+ 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. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.29 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.38 Å) and one longer (2.44 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.96 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 2.57–3.21 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 2.59–3.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Mn(GeS7)2 by Materials Project

Ho6Mn(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.71–3.26 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.35 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.53 Å) and three longer (2.59 Å) Mn–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ho3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ho3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCr2O10 by Materials Project

ThCr2O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.32–2.62 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.86 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.69 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. In the fourth Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom. In the tenth O site, O is bonded in a linear geometry to one Th and one Cr atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Th atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ga5Se21 by Materials Project

La9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six 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 3.00–3.64 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 3.01–3.33 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 2.98–3.58 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.65 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 3.00–3.33 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 3.03–3.60 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.39 Å) and three longer (2.44 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.39–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.81 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.53 Å) and three longer (2.92 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.93 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.60 Å) and three longer (2.79 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ga3+ atom. In the fourteenth Se2- site, Se2- is bonded in a tetrahedral geometry to three La3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BO4)2 by Materials Project

Ba(BO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.14 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.22 Å. There are four inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.46 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. In the fourth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.47 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the third O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the sixth O site, O is bonded in a single-bond geometry to two Ba and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the fifteenth O site, O is bonded in a single-bond geometry to two Ba and one B atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Ge3S14 by Materials Project

Pr6Ge3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.13 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.70 Å) and three longer (2.73 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗