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DOE OSTI2020

Materials Data on K2Ba3Sb4 by Materials Project

K2Ba3Sb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.72 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.43–4.05 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.99 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–3.71 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.63–4.06 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.10 Å. In the seventh K1+ site, K1+ is bonded to five Sb2- atoms to form KSb5 trigonal bipyramids that share corners with two equivalent BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 square pyramid, and an edgeedge with one BaSb5 trigonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.52–3.92 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.02 Å. In the ninth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.52–3.87 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.88 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.59–3.88 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.68 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.40–4.02 Å. In the fourteenth K1+ site, K1+ is bonded to five Sb2- atoms to form distorted KSb5 square pyramids that share a cornercorner with one BaSb6 octahedra, an edgeedge with one BaSb6 octahedra, and a faceface with one BaSb5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of K–Sb bond distances ranging from 3.58–3.91 Å. In the fifteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.79 Å. In the sixteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.43–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.41–3.64 Å. In the third Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 square pyramids that share corners with two equivalent BaSb6 octahedra and an edgeedge with one KSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.82 Å. In the fourth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.47–3.76 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb2- atoms to form distorted BaSb6 octahedra that share a cornercorner with one KSb5 square pyramid, corners with two equivalent BaSb5 square pyramids, corners with two equivalent BaSb5 trigonal bipyramids, and an edgeedge with one KSb5 square pyramid. There are a spread of Ba–Sb bond distances ranging from 3.51–3.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.71 Å. In the eighth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.44–3.57 Å. In the ninth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent KSb5 trigonal bipyramids, corners with two BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 trigonal bipyramid, and a faceface with one BaSb5 trigonal bipyramid. There are a spread of Ba–Sb bond distances ranging from 3.44–3.56 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.39–3.69 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.40–3.72 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.42–3.99 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–4.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.76 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.88 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.66 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.39–3.97 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.37–4.05 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent BaSb6 octahedra and a faceface with one KSb5 square pyramid. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.92 Å. In the twentieth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with three BaSb5 trigonal bipyramids, an edgeedge with one KSb5 trigonal bipyramid, and edges with two BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.40–3.99 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.38–3.83 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.75 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.67 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.52–3.65 Å. There are thirty-two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the third Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.96 Å. In the fifth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.05 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.02 Å. In the seventh Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) Sb–Sb bond lengths. In the eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the ninth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the tenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the eleventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the twelfth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the fourteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, four Ba2+, and one Sb2- atom. In the fifteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to five K1+ and three Ba2+ atoms. In the sixteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+ and four Ba2+ atoms. In the seventeenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+ and six Ba2+ atoms. In the eighteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+ and five Ba2+ atoms. In the nineteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the twentieth Sb2- site, Sb2- is bonded in a distorted pentagonal bipyramidal geometry to two K1+ and five Ba2+ atoms. In the twenty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.06 Å. In the twenty-second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. Both Sb–Sb bond lengths are 2.95 Å. In the twenty-fourth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Sb–Sb bond lengths. In the twenty-fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.96 Å. In the twenty-sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.97 Å. In the twenty-seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-ninth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirtieth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. In the thirty-second Sb

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiSb3O8 by Materials Project

KLiSb3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. In the second K site, K is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.82–3.32 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Sb–O bond distances ranging from 1.89–2.16 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Sb–O bond distances ranging from 1.95–2.20 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sb–O bond distances ranging from 2.11–2.35 Å. In the fourth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Sb–O bond distances ranging from 1.98–2.15 Å. In the fifth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.16 Å. In the sixth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.18 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Li, and two Sb atoms. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Li, and two Sb atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and three Sb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Sb atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two K, one Li, and two Sb atoms. In the sixth O site, O is bonded in a distorted trigonal pyramidal geometry to one K and three Sb atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Li and two Sb atoms. In the eighth O site, O is bonded in a trigonal planar geometry to two Li and one Sb atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to two K, one Li, and two Sb atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two K, one Li, and two Sb atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Li and two Sb atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Li and two Sb atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one K and three Sb atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K, one Li, and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4VMo7O20 by Materials Project

K4Na4VMo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.52 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.48 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.69–2.52 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.50 Å. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.57–3.17 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.66–3.02 Å. In the seventh K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.62–3.07 Å. In the eighth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.76 Å. In the ninth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.60–3.13 Å. In the tenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.95 Å) and two longer (2.50 Å) K–O bond lengths. In the eleventh K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.91–2.55 Å. In the twelfth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.01–2.52 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.85–2.55 Å. In the fourteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.01–3.25 Å. In the fifteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.37 Å) K–O bond lengths. In the sixteenth K1+ site, K1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 1.86–3.22 Å. There are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.56–2.25 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.34 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.48 Å. In the fifth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.47–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.49–2.67 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (2.16 Å) Na–O bond length. In the ninth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.81–2.92 Å. In the tenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.73–2.89 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.65–2.88 Å. In the twelfth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.99 Å. In the thirteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.69 Å) and one longer (2.61 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.84 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.71–3.03 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.83–2.88 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.90–2.81 Å. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.62 Å. In the third V2+ site, V2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.77–1.93 Å. In the fourth V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. There are twenty-eight inequivalent Mo+4.29+ sites. In the first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the second Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.31 Å) Mo–O bond lengths. In the third Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.25 Å. In the fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the fifth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.40 Å. In the seventh Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.34 Å. In the ninth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.07 Å. In the tenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.08 Å. In the eleventh Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.07 Å. In the twelfth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.13 Å. In the thirteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.08 Å. In the fourteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.08 Å. In the fifteenth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.92–2.06 Å. In the sixteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.09 Å. In the seventeenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.44 Å. In the eighteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.61 Å. In the nineteenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.57 Å. In the twentieth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.82–2.49 Å. In the twenty-first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.97–2.69 Å. In the twenty-second Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.90–2.68 Å. In the twenty-third Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.24 Å. In the twenty-fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. In the twenty-fifth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.94–2.16 Å. In the twenty-sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.11 Å. In the twenty-seventh Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.13 Å. In the twenty-eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.63–2.43 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Mo+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo+4.29+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+4.29+ and one O2- atom. The O–O bond length is 1.93 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geome

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Cu9S8(ClO18)2 by Materials Project

K8Cu9S8(O18Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. The K–Cl bond length is 3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.31 Å. The K–Cl bond length is 3.18 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.32 Å. The K–Cl bond length is 3.19 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. The K–Cl bond length is 3.18 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.30 Å. The K–Cl bond length is 3.18 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and two Cl1- atoms to form CuCl2O4 octahedra that share corners with four SO4 tetrahedra. All Cu–O bond lengths are 2.59 Å. Both Cu–Cl bond lengths are 2.19 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.35 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.37 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids. In the second Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Cr7N19 by Materials Project

K15Cr7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.70–2.96 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.15 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.70–3.15 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.09 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.87 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.40 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.98 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.17 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.81–3.10 Å. In the tenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.62–3.28 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.31 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.19 Å. In the fourteenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.56–3.08 Å. In the fifteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.03 Å. In the sixteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.05 Å. There are seven inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.81 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.85 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.84 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.85 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.85 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.88 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.86 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to three K1+ and two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one Cr6+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one Cr6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one Cr6+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Cr6+ atom. In the eleventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Cr6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to six K1+ and one Cr6+ atom. In the nineteenth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Re7N19 by Materials Project

K15Re7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.41 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.24 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four ReN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.76–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.70–3.22 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.03 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.13 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two ReN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three ReN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.78–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.30 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.05 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.33 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.81 Å. In the fourteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.60–3.29 Å. In the fifteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.12 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.98–3.27 Å. There are seven inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.79–1.93 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–1.95 Å. In the third Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.78–1.90 Å. In the fourth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.80–1.92 Å. In the fifth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.95 Å. In the sixth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.80–1.99 Å. In the seventh Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.81–1.93 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four K1+ and two Re6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Re6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Re6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TiO3F4 by Materials Project

K2TiO3F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to three O and seven F atoms. There are a spread of K–O bond distances ranging from 2.86–3.02 Å. There are a spread of K–F bond distances ranging from 2.62–3.27 Å. In the second K site, K is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. There are a spread of K–F bond distances ranging from 2.67–2.92 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. There is one shorter (1.91 Å) and one longer (1.92 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.91–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. The O–O bond length is 1.46 Å. In the third O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Ti atom to form distorted edge-sharing FK3Ti tetrahedra. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent K and two equivalent Ti atoms. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cd(P3O10)2 by Materials Project

K4Cd(P3O10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.84–3.27 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.13 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.35 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Cd, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Cd, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a water-like geometry to one K and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Be3B3P6O25 by Materials Project

(KBeB(PO4)2)6O2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four water molecules and one KBeB(PO4)2 framework. In the KBeB(PO4)2 framework, there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.01 Å) and three longer (3.07 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.00 Å) and three longer (3.07 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) K–O bond lengths. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.64 Å) Be–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo3SO17 by Materials Project

K2Mo3SO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. In the second K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.39 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.39 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one S atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Al2Si2O9 by Materials Project

K2Al2Si2O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Al, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to three K atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2IO9 by Materials Project

K2O9I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.10 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.05 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a linear geometry to one K and one I atom. The O–I bond length is 1.80 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.80 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded to three K and one O atom to form distorted edge-sharing OK3O tetrahedra. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one K and two O atoms. I is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15W7N19 by Materials Project

K15W7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.45 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.76–3.25 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.80–3.09 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.67–2.98 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.68–3.00 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.33 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.15 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.25 Å. In the ninth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.36 Å. In the tenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.04 Å. In the eleventh K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.01 Å. In the twelfth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.39 Å. In the thirteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.71–3.05 Å. In the fourteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.63–3.35 Å. In the fifteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.42 Å. In the sixteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 3.05–3.28 Å. There are seven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.94 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.94 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.97 Å. In the fifth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.93 Å. In the sixth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.98 Å. In the seventh W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.97 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two W6+ atoms. In the third N3- site, N3- is bonded to four K1+ and one W6+ atom to form distorted corner-sharing NK4W trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two K1+ and two W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two W6+ atoms. In the sixth N3- site, N3- is bonded to four K1+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NK4W trigonal bipyramids. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one W6+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to four K1+ and two W6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two W6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four K1+ and one W6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two W6+ atoms. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to four K1+ and two W6+ atoms. In the fifteenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one W6+ atom. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and two W6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two W6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one W6+ atom. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four K1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn21Hg2 by Materials Project

(K)2K2Hg2Sn21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional and consists of eight potassium molecules and one K2Hg2Sn21 framework. In the K2Hg2Sn21 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 3.91–3.96 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.17–4.22 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with four SnSn3Hg tetrahedra and corners with six SnKSn4 trigonal bipyramids. All Hg–Sn bond lengths are 2.89 Å. In the second Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with four SnSn4 tetrahedra and corners with eight SnKSn4 trigonal bipyramids. There are three shorter (2.86 Å) and one longer (2.87 Å) Hg–Sn bond lengths. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to one K and four Sn atoms. There are three shorter (2.88 Å) and one longer (2.90 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with three HgSn4 tetrahedra, corners with six SnSn4 tetrahedra, corners with two SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.96 Å. In the third Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with two HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, corners with three SnKSn4 trigonal bipyramids, and edges with two SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.93 Å. In the fourth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with two HgSn4 tetrahedra, corners with seven SnK2Sn4 tetrahedra, corners with three SnKSn4 trigonal bipyramids, and edges with two SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.89 Å. In the fifth Sn site, Sn is bonded to four Sn atoms to form distorted SnSn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with three SnKSn4 trigonal bipyramids. There are one shorter (2.94 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded to two equivalent K and four Sn atoms to form distorted SnK2Sn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen SnSn4 tetrahedra, corners with two equivalent SnKSn4 trigonal bipyramids, edges with two SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn4 tetrahedra. There are one shorter (2.93 Å) and one longer (2.95 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with two SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.96 Å. In the eighth Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share corners with eight SnSn3Hg tetrahedra and corners with three SnKSn4 trigonal bipyramids. In the ninth Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share corners with fifteen SnK2Sn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, edges with two SnK2Sn4 tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. The Sn–Sn bond length is 2.95 Å. In the tenth Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with four SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.96 Å. In the eleventh Sn site, Sn is bonded to two equivalent K and four Sn atoms to form distorted SnK2Sn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen SnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, edges with two SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn4 tetrahedra. The Sn–Sn bond length is 2.94 Å. In the twelfth Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share corners with fifteen SnSn4 tetrahedra, corners with two equivalent SnKSn4 trigonal bipyramids, edges with two SnK2Sn4 tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. In the thirteenth Sn site, Sn is bonded to four Sn atoms to form SnSn4 tetrahedra that share corners with four SnSn3Hg tetrahedra and corners with four SnKSn4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd(SeO5)2 by Materials Project

K2Cd(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.20 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fifth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the sixth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Cd atom. In the tenth O site, O is bonded in a water-like geometry to one K and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4NaV10O38 by Materials Project

K4NaV10O34(O2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules and one K4NaV10O34 framework. In the K4NaV10O34 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.06 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.63–3.26 Å. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. There are five inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.41 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.41 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.29 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.30 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and two V atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one V atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Na atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Na atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one Na atom. In the eighteenth O site, O is bonded in an L-shaped geometry to one K and one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Os7N19 by Materials Project

K15Os7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–2.91 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.08 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four OsN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.71–3.05 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.83 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.34 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two OsN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.73–2.97 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.01 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.65–3.45 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.29 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.25 Å. In the fourteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.59–2.97 Å. In the fifteenth K1+ site, K1+ is bonded to eight N3- atoms to form distorted KN8 hexagonal bipyramids that share corners with two equivalent OsN4 tetrahedra and edges with six OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.83–3.49 Å. In the sixteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.33 Å. There are seven inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.79–1.99 Å. In the second Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with three OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.92 Å. In the third Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN8 hexagonal bipyramid, corners with three OsN4 tetrahedra, and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.77–2.01 Å. In the fourth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.89 Å. In the fifth Os6+ site, Os6+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.77–1.96 Å. In the sixth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There is two shorter (1.82 Å) and two longer (1.87 Å) Os–N bond length. In the seventh Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.81–1.88 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and two Os6+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three K1+ and two Os6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Os6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to six K1+ and one Os6+ atom. In the tenth N3- site, N3- is bonded in a distorted octahedral geometry to five K1+ and one Os6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Os6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four K1+ and one Os6+ atom. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to four K1+ and two Os6+ atoms. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to four K1+ and two Os6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two Os6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TlCl5O2 by Materials Project

K2TlO2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to three O and six Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.99 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.64 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. There are one shorter (2.79 Å) and one longer (3.04 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.15–3.57 Å. Tl is bonded to six Cl atoms to form edge-sharing TlCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three K and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Cl atom. The O–Cl bond length is 2.39 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Tl atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Tl atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K, one Tl, and one O atom. In the fourth Cl site, Cl is bonded to two equivalent K, one Tl, and one O atom to form distorted corner-sharing ClK2TlO trigonal pyramids. In the fifth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Tl atom.

36 MATERIALS SCIENCE↗