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DOE OSTI2020

Materials Data on Li3(Mo3S4)2 by Materials Project

Li3Mo6S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with nine MoS5 square pyramids and edges with three MoS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.38–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.03 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. There are twelve inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.64 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.62 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. In the seventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.59 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.61 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.60 Å. In the tenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.60 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.60 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te40Rh31 by Materials Project

Rh31Te40 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.64–2.81 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.78–3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.94 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.88 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.71–3.24 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.75 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 3.06 Å. There are a spread of Rh–Te bond distances ranging from 2.70–2.80 Å. In the sixth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.93 Å. There are a spread of Rh–Te bond distances ranging from 2.62–3.18 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 3.04 Å. There are a spread of Rh–Te bond distances ranging from 2.53–2.60 Å. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.67–2.75 Å. In the ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.86 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.88 Å. In the tenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.92 Å. There are a spread of Rh–Te bond distances ranging from 2.67–3.16 Å. In the eleventh Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.85 Å. There are a spread of Rh–Te bond distances ranging from 2.58–2.71 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 2.68 Å. There are a spread of Rh–Te bond distances ranging from 2.52–2.61 Å. In the thirteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.82 Å. In the fourteenth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.95 Å. In the fifteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.77 Å. In the sixteenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.65–3.05 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.54–2.70 Å. In the eighteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.84 Å. In the nineteenth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Rh–Rh bond lengths. There are a spread of Rh–Te bond distances ranging from 2.59–3.33 Å. In the twentieth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.05 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.71 Å. In the twenty-first Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. The Rh–Rh bond length is 2.90 Å. There are a spread of Rh–Te bond distances ranging from 2.57–3.30 Å. In the twenty-second Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–3.12 Å. In the twenty-third Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.66–3.03 Å. In the twenty-fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.75 Å. In the twenty-fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–2.81 Å. In the twenty-sixth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.75 Å. In the twenty-seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.68 Å. In the twenty-eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.82 Å. In the twenty-ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.63–3.27 Å. In the thirtieth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–3.18 Å. In the thirty-first Rh site, Rh is bonded in a 7-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.74 Å. There are forty inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fifth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the sixth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh and one Te atom. The Te–Te bond length is 3.14 Å. In the eighth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the ninth Te site, Te is bonded in a 6-coordinate geometry to four Rh and two Te atoms. The Te–Te bond length is 3.16 Å. In the tenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the eleventh Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 3.08 Å. In the twelfth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fourteenth Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to three Rh and one Te atom. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the seventeenth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the eighteenth Te site, Te is bonded in a 5-coordinate geometry to five Rh and one Te atom. In the nineteenth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twentieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twenty-third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the twenty-fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-fifth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 2.98 Å. In the twenty-seventh Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the twenty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-ninth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirtieth Te site, Te is bonded in a 2-coordinate geometry to two Rh and one Te atom. In the thirty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirty-third Te site, Te is bonded in a distorted water-like geometry to two Rh atoms. In the thirty-fourth Te site, Te is bonded in a distorted tetrahedral geometry to four Rh atoms. In the thirty-fifth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the thirty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the thirty-seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-ninth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fortieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6MnS10 by Materials Project

Nd6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.09 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.31 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.77–3.33 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.35 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.30 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.77–3.22 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.77–3.24 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.38 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.29 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.22 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.29 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.11 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.15 Å. In the fourteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.10 Å. In the fifteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.10 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.31 Å. In the seventeenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.21 Å. In the eighteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.23 Å. In the nineteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.21 Å. In the twentieth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.17 Å. In the twenty-first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.17 Å. In the twenty-second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.33 Å. In the twenty-third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.29 Å. In the twenty-fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.17 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.54–3.29 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.27 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.54–3.24 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.46–2.98 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the seventeenth S2- site, S2- is bonded to four Nd3+ and one Mn2+ atom to form distorted corner-sharing SNd4Mn trigonal bipyramids. In the eighteenth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with three SNd5 square pyramids, edges with two SNd5 square pyramids, and edges with three SNd4Mn trigonal bipyramids. In the nineteenth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with four SNd5 square pyramids, a cornercorner with one SNd4Mn trigonal bipyramid, edges with two SNd5 square pyramids, an edgeedge with one SNd5 trigonal bipyramid, and a faceface with one SNd5 trigonal bipyramid. In the twentieth S2- site, S2- is bonded to four Nd3+ and one Mn2+ atom to form distorted SNd4Mn trigonal bipyramids that share a cornercorner with one SNd5 square pyramid, corners with two SNd4Mn trigonal bipyramids, and an edgeedge with one SNd5 square pyramid. In the twenty-first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 square pyramids. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the twenty-third S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Mn2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the twenty-sixth S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with two equivalent SNd5 square pyramids, a cornercorner with one SNd4Mn trigonal bipyramid, edges with four SNd5 square pyramids, and a faceface with one SNd5 square pyramid. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the thirtieth S2- site, S2- is bonded to four Nd3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SNd4Mn trigonal bipyramids. In the thirty-first S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the thirty-second S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the thirty-third S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with seven SNd5 square pyramids, a cornercorner with one SNd5 trigonal bipyramid, an edgeedge with one SNd5 square pyramid, edges with two SNd4Mn trigonal bipyramids, and faces with two SNd5 square pyramids. In the thirty-fourth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with five SNd5 square pyramids, corners with three SNd4Mn trigonal bipyramids, edges with three SNd5 square pyramids, an edgeedge with one SNd5 trigonal bipyramid, and a faceface with one SNd5 square pyramid. In the thirty-fifth S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 trigonal bipyramids. In the thirty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the thirty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the thirty-eighth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with four SNd5 square pyramids, corners with five SNd4Mn trigonal bipyramids, edges with two SNd5 square pyramids, and faces with two SNd5 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the fortieth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with three SNd5 square pyramids, a cornercorner with one SNd4Mn trigonal bipyramid, edges with four SNd5 square pyramids, edges with two SNd4Mn trigonal bipyramids, and a faceface with one SNd5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3CrO8 by Materials Project

Li3V3CrO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.13–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.12–2.28 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V+3.33+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two equivalent OLi3VCr2 octahedra, corners with seven OLi2V3 square pyramids, edges with three OLi3V2Cr octahedra, and edges with five OLi2V2Cr square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with three OLi3VCr2 octahedra, corners with six OLi2V2Cr square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with three OLi3VCr2 octahedra, corners with three OLi2V2Cr square pyramids, an edgeedge with one OLi3V3 octahedra, and edges with eleven OLi2V2Cr square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with seven OLi2VCr2 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Cr3+ atom to form OLi3V2Cr octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five OLi2V3 square pyramids, edges with two equivalent OLi3VCr2 octahedra, and edges with ten OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with nine OLi2V2Cr square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2VCr2 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with nine OLi2V2Cr square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share a cornercorner with one OLi3VCr2 octahedra, corners with eight OLi2VCr2 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the ninth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with three OLi3V3 octahedra, corners with six OLi2VCr2 square pyramids, edges with three OLi3V2Cr octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the tenth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi3V2Cr octahedra, corners with seven OLi2V2Cr square pyramids, edges with three OLi3V2Cr octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the eleventh O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V2Cr octahedra, corners with eight OLi2V2Cr square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V2Cr square pyramids. The corner-sharing octahedral tilt angles are 2°. In the twelfth O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with nine OLi2V3 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with nine OLi2VCr2 square pyramids, edges with four OLi3V2Cr octahedra, and edges with four OLi2V3 square pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+, one V+3.33+, and two Cr3+ atoms to form OLi3VCr2 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five OLi2V2Cr square pyramids, edges with two equivalent OLi3V2Cr octahedra, and edges with ten OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fifteenth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with seven OLi2VCr2 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2V2Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, and edges with eleven OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Y14Ti14(S2O5)7 by Materials Project

Li11Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the second Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the fourth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.07 Å) Li–O bond lengths. In the fifth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the sixth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.88–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.51 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.98 Å. There are a spread of Y–O bond distances ranging from 2.39–2.52 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.88–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.51 Å. In the fourth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are one shorter (2.90 Å) and four longer (2.95 Å) Y–S bond lengths. There are two shorter (2.49 Å) and two longer (2.50 Å) Y–O bond lengths. In the fifth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.97 Å. There are a spread of Y–O bond distances ranging from 2.40–2.52 Å. In the sixth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.97 Å. There are a spread of Y–O bond distances ranging from 2.40–2.52 Å. In the seventh Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.86–2.99 Å. There are a spread of Y–O bond distances ranging from 2.40–2.53 Å. There are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. The Ti–S bond length is 2.49 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the second Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. The Ti–S bond length is 2.50 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the third Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fourth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fifth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the sixth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. The Ti–S bond length is 2.60 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the seventh Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are seven inequivalent S sites. In the first S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the second S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the third S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the fourth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the fifth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the sixth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the seventh S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. There are eighteen inequivalent O sites. In the first O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the second O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the third O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the fourth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the fifth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with three OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi4Ti2 octahedra, and edges with four OLiY2Ti2 trigonal bipyramids. In the sixth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the seventh O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the eighth O site, O is bonded to four Li and two Ti atoms to form OLi4Ti2 octahedra that share a cornercorner with one OLi4Ti2 octahedra, corners with two OLi3Ti2 square pyramids, and edges with eight OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, and edges with two OLiY2Ti2 trigonal bipyramids. In the tenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the eleventh O site, O is bonded to three Li and two Ti atoms to form OLi3Ti2 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, and edges with six OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the twelfth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, and edges with two OLiY2Ti2 trigonal bipyramids. In the thirteenth O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the fourteenth O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the fifteenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the sixteenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the seventeenth O site, O is bonded to three Li and two Ti atoms to form OLi3Ti2 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, and edges with six OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the eighteenth O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 2.02–2.07 Å. Both Ti–O bond lengths are 2.03 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.09 Å) and one longer (2.15 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN5O pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.96–2.06 Å. There are a spread of Ti–O bond distances ranging from 2.01–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN5O pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.02–2.08 Å. There are one shorter (1.99 Å) and one longer (2.10 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN5O pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.98–2.09 Å. Both Ti–O bond lengths are 2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN4O2 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN5O pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–N bond distances ranging from 1.97–2.08 Å. There are one shorter (2.12 Å) and one longer (2.14 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN4O2 pentagonal pyramids, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–N bond distances ranging from 1.96–2.13 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with four TiN3O3 octahedra, and edges with two TiN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–N bond distances ranging from 1.93–2.07 Å. Both Ti–O bond lengths are 2.16 Å. In the ninth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 pentagonal pyramids that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.08 Å) and one longer (2.14 Å) Ti–O bond lengths. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 2.01–2.07 Å. There are one shorter (2.00 Å) and one longer (2.06 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing TiN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.01–2.13 Å. The Ti–O bond length is 2.09 Å. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN5O pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–N bond distances ranging from 1.97–2.11 Å. The Ti–O bond length is 2.15 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN4O2 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN5O pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–N bond distances ranging from 1.97–2.12 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.08 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN4O2 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN5O pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–N bond distances ranging from 1.98–2.10 Å. There are one shorter (2.12 Å) and one longer (2.18 Å) Ti–O bond lengths. In the fifteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN4O2 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN5O pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 2.03–2.08 Å. The Ti–O bond length is 2.10 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–N bond distances ranging from 2.00–2.08 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Si2O7 by Materials Project

Na6Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.05 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.79 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. In the seventh 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 2.33–2.85 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the ninth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.63 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the fourteenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with three SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.37–2.65 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. In the sixteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.53 Å. In the seventeenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with three SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.44 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. In the twentieth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.58 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the twenty-second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. In the twenty-third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three NaO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, corners with two NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with four NaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three NaO4 tetrahedra, and corners with two NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three NaO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Na1+ and two Si4+ atoms to form distorted corner-sharing ONa2Si2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted ONa4Si trigonal bipyramids that share corners with two equivalent ONa4Si trigonal bipyramids, a cornercorner with one ONa2Si2 trigonal pyramid, and an edgeedge with one ONa2Si2 trigonal pyramid. In the tenth O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted ONa4Si trigonal bipyramids that share corners with two equivalent ONa4Si trigonal bipyramids, corners with three ONa2Si2 trigonal pyramids, and an edgeedge with one ONa4Si trigonal bipyramid. In the eleventh O2- site, O2- is bonded to two Na1+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing ONa2Si2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Na1+ and two Si4+ atoms to form distorted corner-sharing ONa2Si2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted ONa4Si trigonal bipyramids that share a cornercorner with one ONa2Si2 trigonal pyramid and an edgeedge with one ONa4Si trigonal bipyramid. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co3Cu5O24 by Materials Project

Ba3Sr5Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.86 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.86 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.85–2.04 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.00 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to two Ba, two Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the sixth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the seventh O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the ninth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with twelve OBa2Sr2CoCu octahedra and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the thirteenth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the seventeenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form a mixture of distorted face and corner-sharing OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twenty-fourth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2Cu2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10N11O by Materials Project

Nb10N11O crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–N bond distances ranging from 2.17–2.22 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form distorted NbN5O pentagonal pyramids that share corners with four NbN5O octahedra, edges with four NbN6 octahedra, and edges with six NbN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Nb–N bond distances ranging from 2.18–2.21 Å. The Nb–O bond length is 2.24 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three NbN5O octahedra, and edges with six NbN6 pentagonal pyramids. There are a spread of Nb–N bond distances ranging from 2.14–2.22 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form NbN5O octahedra that share corners with six NbN6 pentagonal pyramids, edges with three NbN5O octahedra, and edges with six NbN6 pentagonal pyramids. There are a spread of Nb–N bond distances ranging from 2.05–2.19 Å. The Nb–O bond length is 2.30 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form distorted NbN6 pentagonal pyramids that share corners with four NbN5O octahedra, edges with four NbN6 octahedra, and edges with six NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–N bond distances ranging from 2.19–2.23 Å. In the sixth Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form distorted NbN5O pentagonal pyramids that share corners with four NbN6 octahedra, edges with four NbN6 octahedra, and edges with six NbN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.19 Å) and one longer (2.23 Å) Nb–N bond lengths. The Nb–O bond length is 2.25 Å. In the seventh Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form distorted NbN5O pentagonal pyramids that share corners with four NbN5O octahedra, edges with four NbN6 octahedra, and edges with six NbN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–N bond distances ranging from 2.18–2.22 Å. The Nb–O bond length is 2.26 Å. In the eighth Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing NbN5O octahedra. There are a spread of Nb–N bond distances ranging from 2.06–2.20 Å. The Nb–O bond length is 2.29 Å. In the ninth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. There are a spread of Nb–N bond distances ranging from 2.15–2.20 Å. In the tenth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–N bond distances ranging from 2.19–2.22 Å. There are eleven inequivalent N3- sites. In the first N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with twelve NNb5 square pyramids, an edgeedge with one ONb5 square pyramid, edges with four NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the second N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with two equivalent ONb5 square pyramids, corners with ten NNb5 square pyramids, an edgeedge with one ONb5 square pyramid, edges with four NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the third N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share a cornercorner with one ONb5 square pyramid, corners with eleven NNb5 square pyramids, edges with two equivalent ONb5 square pyramids, edges with three NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the fourth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with three equivalent ONb5 square pyramids, corners with nine NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the fifth N3- site, N3- is bonded to five Nb+3.50+ atoms to form a mixture of face, edge, and corner-sharing NNb5 square pyramids. In the sixth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with two equivalent ONb5 square pyramids, corners with ten NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the seventh N3- site, N3- is bonded to five Nb+3.50+ atoms to form a mixture of face, edge, and corner-sharing NNb5 square pyramids. In the eighth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share a cornercorner with one ONb5 square pyramid, corners with eleven NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the ninth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share a cornercorner with one ONb5 square pyramid, corners with eleven NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the tenth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with two equivalent ONb5 square pyramids, corners with ten NNb5 square pyramids, an edgeedge with one ONb5 square pyramid, edges with four NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the eleventh N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with twelve NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one ONb5 square pyramid. O2- is bonded to five Nb+3.50+ atoms to form ONb5 square pyramids that share corners with twelve NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Nb34O52 by Materials Project

Sr7Nb34O52 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with two SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.78–3.15 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with three SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.82–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.85–2.96 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with three SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.72–3.14 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.73–3.13 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.07 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.08 Å. There are twenty-one inequivalent Nb sites. In the first Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with two SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and a faceface with one SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.16 Å. In the second Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.17 Å. In the third Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. In the fourth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.15 Å. In the fifth Nb site, Nb is bonded in a square co-planar geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.16 Å. In the sixth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with three SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Nb–O bond distances ranging from 2.03–2.15 Å. In the seventh Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.19 Å. In the eighth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.18 Å. In the ninth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with three SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Nb–O bond distances ranging from 2.07–2.17 Å. In the tenth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with two SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. In the twelfth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with two SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.17 Å. In the thirteenth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–O bond distances ranging from 2.06–2.14 Å. In the fourteenth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.17 Å. In the fifteenth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.16 Å. In the sixteenth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 2.05–2.15 Å. In the seventeenth Nb site, Nb is bonded in a square co-planar geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.15 Å. In the eighteenth Nb site, Nb is bonded in a square co-planar geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.15 Å. In the nineteenth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.17 Å. In the twentieth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.06–2.17 Å. In the twenty-first Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one SrO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two SrO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.10–2.16 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fifth O site, O is bonded in a square co-planar geometry to four Nb atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the seventh O site, O is bonded in a T-shaped geometry to three Nb atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Nb atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the eleventh O site, O is bonded in a square co-planar geometry to four Nb atoms. In the twelfth O site, O is bonded in a square co-planar geometry to four Nb atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the fifteenth O site, O is bonded to two Sr and three Nb atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the sixteenth O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share a cornercorner with one OSr3Nb2 square pyramid, corners with five OSr2Nb3 trigonal bipyramids, and an edgeedge with one OSr2Nb3 trigonal bipyramid. In the seventeenth O site, O is bonded in a distorted see-saw-like geometry to one Sr and three Nb atoms. In the eighteenth O site, O is bonded to two Sr and three Nb atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the nineteenth O site, O is bonded in a distorted linear geometry to three Sr and two Nb atoms. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to three Sr and two Nb atoms. In the twenty-third O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share a cornercorner with one OSr3Nb2 square pyramid, corners with seven OSr2Nb3 trigonal bipyramids, an edgeedge with one OSr2Nb3 trigonal bipyramid, and a faceface with one OSr2Nb3 trigonal bipyramid. In the twenty-fourth O site, O is bonded to three Sr and two equivalent Nb atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the twenty-fifth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to two Sr and three Nb atoms. In the twenty-seventh O site, O is bonded in a distorted linear geometry to four Sr and two Nb atoms. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the twenty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr and three Nb atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to four Sr and two Nb atoms. In the thirty-first O site, O is bonded to two Sr and three Nb atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the thirty-second O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share corners with five OSr2Nb3 trigonal bipyramids, an edgeedge with one OSr3Nb2 square pyramid, and edges with two equivalent OSr2Nb3 trigonal bipyramids. In the thirty-third O site, O is bonded to two Sr and three Nb atoms to form distorted OSr2Nb3 trigonal bipyramids that share a cornercorner with one OSr3Nb2 square pyramid, corners with five OSr2Nb3 trigonal bipyramids, edges with two OSr2Nb3 trigonal b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6CdS10 by Materials Project

Tb6CdS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.06 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.15 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.18 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.27 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.19 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.69–3.25 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.21 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.15 Å. In the ninth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.20 Å. In the tenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.05 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.22 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.09 Å. In the thirteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.10 Å. In the fourteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.07 Å. In the fifteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.08 Å. In the sixteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.30 Å. In the seventeenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.19 Å. In the eighteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.21 Å. In the nineteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.19 Å. In the twentieth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.13 Å. In the twenty-first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.12 Å. In the twenty-second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.25 Å. In the twenty-third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.20 Å. In the twenty-fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.14 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.67–3.22 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.59–3.19 Å. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.65–3.20 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.67–3.31 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to four Tb3+ and one Cd2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the twenty-first S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent STb5 trigonal bipyramids, an edgeedge with one STb5 trigonal bipyramid, and a faceface with one STb4Cd square pyramid. In the twenty-second S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the twenty-third S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with five STb5 square pyramids, corners with three equivalent STb4Cd trigonal bipyramids, an edgeedge with one STb5 square pyramid, and faces with two STb5 square pyramids. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the twenty-sixth S2- site, S2- is bonded to four Tb3+ and one Cd2+ atom to form a mixture of distorted face and edge-sharing STb4Cd square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent STb5 square pyramids, a cornercorner with one STb4Cd trigonal bipyramid, edges with four STb5 square pyramids, an edgeedge with one STb4Cd trigonal bipyramid, and a faceface with one STb5 square pyramid. In the twenty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the twenty-ninth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing STb5 square pyramids. In the thirtieth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids. In the thirty-first S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirty-third S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the thirty-fourth S2- site, S2- is bonded to four Tb3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing STb4Cd trigonal bipyramids. In the thirty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the thirty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirty-seventh S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with seven STb5 square pyramids, edges with two STb5 square pyramids, an edgeedge with one STb4Cd trigonal bipyramid, and a faceface with one STb5 square pyramid. In the thirty-eighth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing STb5 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the fortieth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9(In2Co)7 by Materials Project

Zr9(CoIn2)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the third Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fourth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fifth Zr site, Zr is bonded in a cuboctahedral geometry to twelve In atoms. All Zr–In bond lengths are 3.24 Å. In the sixth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the seventh Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the eighth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. In the third Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fourth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fifth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. In the sixth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. There are twelve inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. There are one shorter (2.98 Å) and four longer (3.24 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (3.23 Å) and three longer (3.24 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the fifth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.28 Å. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eighth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. The In–Co bond length is 2.71 Å. The In–In bond length is 3.24 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 2.98 Å. In the tenth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eleventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the twelfth In site, In is bonded in a tetrahedral geometry to four Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5(S2Cl)3 by Materials Project

Bi5(S2Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.36 Å. There are one shorter (3.21 Å) and one longer (3.29 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.19 Å. There are a spread of Bi–Cl bond distances ranging from 2.80–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.49 Å. There are a spread of Bi–Cl bond distances ranging from 3.19–3.43 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.64–3.55 Å. The Bi–Cl bond length is 3.30 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.76–3.25 Å. The Bi–Cl bond length is 3.14 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.34 Å. There are a spread of Bi–Cl bond distances ranging from 3.15–3.29 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.41 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.21 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.79–2.99 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.65–3.44 Å. The Bi–Cl bond length is 3.31 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.24 Å. There are one shorter (2.95 Å) and one longer (3.04 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.48 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.40 Å. There are one shorter (2.95 Å) and one longer (3.01 Å) Bi–Cl bond lengths. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.70–3.13 Å. The Bi–Cl bond length is 3.21 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.25 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.50 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.12 Å. There are a spread of Bi–Cl bond distances ranging from 2.66–3.18 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three S2- and five Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.76 Å. There are a spread of Bi–Cl bond distances ranging from 3.04–3.51 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.60–3.42 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.42 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.57–3.41 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.52 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.21 Å. There are a spread of Bi–Cl bond distances ranging from 2.77–3.50 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three S2- and five Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.26 Å. There are a spread of Bi–Cl bond distances ranging from 2.85–3.23 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Bi3+ and one Cl1- atom. The S–Cl bond length is 3.33 Å. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Bi3+ and one Cl1- atom. The S–Cl bond length is 3.36 Å. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Bi3+ and one Cl1- atom. The S–Cl bond length is 3.39 Å. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twenty-third S2- site, S2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Bi3+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Bi3+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Mn8O29 by Materials Project

Sr16Mn8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.67 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.85 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.77 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.87 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with six OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr5Mn octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra and edges with seven OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–64°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra and faces with five OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–59°. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-seventh O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the twenty-eighth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Nb2S9 by Materials Project

Li8Nb2S9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with two equivalent NbS6 octahedra, corners with four LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with two NbS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–S bond distances ranging from 2.49–2.77 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three NbS6 octahedra, edges with four LiS6 octahedra, edges with three LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.49–2.77 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two NbS6 octahedra, edges with four LiS6 octahedra, edges with four LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–S bond distances ranging from 2.49–2.72 Å. In the fourth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with six LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with three NbS6 octahedra, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with three NbS6 octahedra, corners with two LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two equivalent NbS6 octahedra, edges with three LiS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–S bond distances ranging from 2.45–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS6 octahedra, corners with four LiS5 square pyramids, corners with four LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with three NbS6 octahedra, edges with two LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–S bond distances ranging from 2.49–2.70 Å. In the seventh Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–S bond distances ranging from 2.44–2.62 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–S bond distances ranging from 2.44–2.65 Å. In the ninth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–S bond distances ranging from 2.47–2.60 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–S bond distances ranging from 2.49–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three NbS6 octahedra, corners with two LiS5 square pyramids, corners with four LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with two equivalent NbS6 octahedra, edges with three LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS6 octahedra, corners with two equivalent LiS6 octahedra, corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three LiS6 octahedra, edges with three NbS6 octahedra, and edges with two LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–S bond distances ranging from 2.47–2.64 Å. In the thirteenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with six LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with three NbS6 octahedra, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Li–S bond distances ranging from 2.50–2.75 Å. In the fourteenth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two NbS6 octahedra, edges with four LiS6 octahedra, edges with four LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–S bond distances ranging from 2.49–2.86 Å. In the fifteenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with two equivalent NbS6 octahedra, corners with four LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with two NbS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–S bond distances ranging from 2.49–2.81 Å. In the sixteenth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three NbS6 octahedra, edges with four LiS6 octahedra, edges with three LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.54–2.73 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three NbS6 octahedra, a cornercorner with one LiS5 square pyramid, corners with two equivalent LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with seven LiS5 square pyramids, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Nb–S bond distances ranging from 2.31–2.88 Å. In the second Nb5+ site, Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share a cornercorner with one NbS6 octahedra, corners with two equivalent LiS6 octahedra, corners with three LiS5 square pyramids, an edgeedge with one NbS6 octahedra, edges with three LiS6 octahedra, edges with six LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Nb–S bond distances ranging from 2.34–2.73 Å. In the third Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three NbS6 octahedra, a cornercorner with one LiS5 square pyramid, edges with three LiS6 octahedra, edges with seven LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Nb–S bond distances ranging from 2.31–3.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share a cornercorner with one NbS6 octahedra, corners with three LiS5 square pyramids, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one NbS6 octahedra, edges with two LiS6 octahedra, edges with six LiS5 square pyramids, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–S bond distances ranging from 2.30–2.89 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form SLi5Nb octahedra that share corners with six SLi4Nb2 octahedra and edges with ten SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the second S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 11–22°. In the third S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–20°. In the fourth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–22°. In the fifth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–13°. In the sixth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the seventh S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. In the eighth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. In the ninth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the tenth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form distorted SLi4Nb2 octahedra that share corners with four SLi4Nb2 octahedra, corners with two equivalent SLi5Nb pentagonal pyramids, and edges with ten SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–14°. In the eleventh S2- site, S2- is bonded to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–N bond distances ranging from 2.11–2.16 Å. There are a spread of Zr–O bond distances ranging from 2.23–2.28 Å. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are one shorter (2.13 Å) and two longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN5O octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.16–2.25 Å. The Zr–O bond length is 2.35 Å. In the seventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.15–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.21 Å. In the eighth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.13–2.26 Å. There are two shorter (2.18 Å) and one longer (2.23 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.25 Å) and one longer (2.30 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.17–2.26 Å. The Zr–O bond length is 2.33 Å. In the twelfth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. The Zr–O bond length is 2.32 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Zr–N bond distances ranging from 2.16–2.26 Å. The Zr–O bond length is 2.26 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.31 Å) and one longer (2.35 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Zr–N bond distances ranging from 2.20–2.28 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, and edges with four OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, and edges with four OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with seven OZr4 trigonal pyramids, and edges with four NZr4 tetrahedra. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with seven OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the third

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.27 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are one shorter (2.07 Å) and two longer (2.16 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.16–2.24 Å. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN5O octahedra, edges with four HfN3O3 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.14 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are one shorter (2.13 Å) and two longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.10–2.20 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Hf–N bond distances ranging from 2.06–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.24 Å. In the sixth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN3O3 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. The Hf–O bond length is 2.39 Å. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.13 Å) and one longer (2.20 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.26 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Hf–N bond distances ranging from 2.09–2.19 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.16–2.19 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. There are one shorter (2.23 Å) and one longer (2.28 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. The Hf–O bond length is 2.33 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.12–2.20 Å. The Hf–O bond length is 2.28 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Hf–N bond distances ranging from 2.14–2.29 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are one shorter (2.07 Å) and two longer (2.14 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.12–2.28 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.21 Å. The Hf–O bond length is 2.23 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are one shorter (2.08 Å) and two longer (2.12 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.19–2.24 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are two shorter (2.15 Å) and one longer (2.22 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with four HfN3O3 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Hf–N bond distances ranging from 2.09–2.16 Å. There are one shorter (2.32 Å) and one longer (2.37 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Hf–N bond distances ranging from 2.09–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the sixth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Hf–N bond distances ranging from 2.09–2.22 Å. There are two shorter (2.14 Å) and one longer (2.19 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.21 Å) and one longer (2.27 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Hf–N bond distances ranging from 2.11–2.19 Å. There are two shorter (2.14 Å) and one longer (2.17 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN3O3 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.12–2.22 Å. The Hf–O bond length is 2.34 Å. In the eleventh Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. The Hf–O bond length is 2.28 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.31 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.18 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.17 Å. There are one shorter (2.29 Å) and one longer (2.33 Å) Hf–O bond lengths. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.22 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Hf–N bond distances ranging from 2.15–2.26 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with four NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with four NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with seven NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with three NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with seven NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with three NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, and edges with four NHf4 tetrahedra. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with seven NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, and edges with four NHf4 tetrahedra. In the third O2- site, O2- is bonded to fo

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