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Materials Data on BaPb2(SO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3V2(S2O9)2 by Materials Project

K3V2(S2O9)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.06 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.21 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.44 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.34 Å. There are four inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.04 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.04 Å. In the third V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.96 Å. In the fourth V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.95 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V+4.50+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V+4.50+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.50+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y3F17 by Materials Project

Ba4Y3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.19 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.29 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.94 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.16 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.37 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.28–2.39 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.37 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.60 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.62 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.78 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted corner and face-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with eleven FBa2Y2 tetrahedra, edges with six FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. In the sixth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the ninth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa3Y tetrahedra, edges with four FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with ten FBa3Y tetrahedra, edges with five FBa2Y2 tetrahedra, and a faceface with one FBa6 octahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa2Y2 tetrahedra, edges with four FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with ten FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa2Y2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. In the thirtieth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with three FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa2Y2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.93 Å) and one longer (2.03 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.94 Å) and one longer (2.03 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Mg–O bond distances ranging from 1.92–1.97 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There is one shorter (1.93 Å) and three longer (1.96 Å) Mg–O bond length. There are nineteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Al–O bond distances ranging from 1.78–1.86 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.05 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.00 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Al–O bond distances ranging from 1.73–1.88 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.11 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.78 Å) and three longer (1.87 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.88 Å) and three longer (1.97 Å) Al–O bond length. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.87 Å) and three longer (1.98 Å) Al–O bond length. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.75–1.89 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with three OMgAl3 tetrahedra, corners with two equivalent OMgAl3 trigonal pyramids, edges with two OMgAl3 tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with three OMgAl3 tetrahedra, corners with two equivalent OMgAl3 trigonal pyramids, edges with two equivalent OMgAl3 tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share corners with six OMgAl3 tetrahedra and corners with three equivalent OAl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho10Ti6O27 by Materials Project

Ho10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.12–2.58 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ho–O bond distances ranging from 2.20–2.55 Å. In the third Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.40 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.15–2.47 Å. In the fifth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share a cornercorner with one TiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.14–2.38 Å. In the sixth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share an edgeedge with one HoO8 hexagonal bipyramid and edges with two equivalent TiO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.13–2.44 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.17–2.38 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.37 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.88 Å. In the tenth Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.76 Å. In the eleventh Ho3+ site, Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share edges with four equivalent TiO6 octahedra, an edgeedge with one HoO6 pentagonal pyramid, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.10–2.59 Å. In the twelfth Ho3+ site, Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with two equivalent TiO7 pentagonal bipyramids, and edges with two equivalent TiO5 square pyramids. There are a spread of Ho–O bond distances ranging from 2.14–2.60 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 hexagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, and edges with three TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ho–O bond distances ranging from 2.26–2.29 Å. In the fourteenth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.50 Å. In the fifteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.37 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent TiO5 square pyramids, an edgeedge with one HoO8 hexagonal bipyramid, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the second Ti4+ site, Ti4+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–1.95 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, and an edgeedge with one HoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ti–O bond distances ranging from 1.80–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share a cornercorner with one HoO6 octahedra and a cornercorner with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ti–O bond distances ranging from 1.79–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one HoO7 hexagonal pyramid, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the sixth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, and edges with two equivalent HoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Ti–O bond distances ranging from 1.79–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.94 Å. In the eighth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one HoO7 hexagonal pyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, an edgeedge with one HoO8 hexagonal bipyramid, an edgeedge with one HoO7 hexagonal pyramid, and edges with two TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ti–O bond distances ranging from 1.97–2.15 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one HoO7 hexagonal pyramid, a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent TiO7 pentagonal bipyramids, corners with two equivalent TiO5 square pyramids, and edges with two equivalent HoO8 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with four OHo4 tetrahedra and edges with three OHo3Ti tetrahedra. In the fifth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the sixth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with eight OHo3Ti tetrahedra and edges with two equivalent OHo4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the ninth O2- site, O2- is bonded to four Ho3+ atoms to form distorted OHo4 tetrahedra that share corners with seven OHo4 tetrahedra and edges with four OHo3Ti tetrahedra. In the tenth O2- site, O2- is bonded to two Ho3+ and two Ti4+ atoms to form OHo2Ti2 tetrahedra that share corners with eight OHo4 tetrahedra and edges with three OHoTi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with six OHo4 tetrahedra and edges with three OHo3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ho3+ atoms. In the seventeenth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with three OHo4 tetrahedra and an edgeedge with one OHo3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with six OHo4 tetrahedra and edges with three OHo2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with nine OHo3Ti tetrahedra and edges with five OHo4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded to two Ho3+ and two equivalent Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with eight OHo4 tetrahedra and edges with four OHoTi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with eight OHo4 tetrahedra and edges with four OHoTi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OHo3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with six OHo4 tetrahedra and edges with four OHo3Ti tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ti4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with seven OHo3Ti tetrahedra and an edgeedge with one OHo4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two equivalent Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Ho3+ atoms to form corner-sharing OHo4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded to one Ho3+ and three Ti4+ atoms to form a mixture of edge and corner-sharing OHoTi3 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Ti4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10Y22O53 by Materials Project

Ce10Y22O53 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.41 Å. In the second Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two CeO7 pentagonal bipyramids, edges with three YO6 octahedra, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.27–2.42 Å. In the third Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ce–O bond distances ranging from 2.20–2.55 Å. In the fourth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with three YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.24–2.48 Å. In the fifth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ce–O bond distances ranging from 2.24–2.38 Å. In the sixth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.64 Å. In the seventh Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ce–O bond distances ranging from 2.20–2.38 Å. In the eighth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.21–2.40 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ce–O bond distances ranging from 2.19–2.37 Å. In the tenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with four YO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ce–O bond distances ranging from 2.22–2.32 Å. There are twenty-two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with three YO6 octahedra, edges with three CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. In the second Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the third Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the fourth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–O bond distances ranging from 2.25–2.33 Å. In the fifth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, corners with three CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.23–2.38 Å. In the sixth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Y–O bond distances ranging from 2.26–2.59 Å. In the seventh Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.45 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Y–O bond distances ranging from 2.29–2.47 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Y–O bond distances ranging from 2.25–2.39 Å. In the tenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, edges with three YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.23–2.37 Å. In the eleventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, corners with four YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Y–O bond distances ranging from 2.24–2.42 Å. In the twelfth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, edges with three CeO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Y–O bond distances ranging from 2.28–2.46 Å. In the thirteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with four YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Y–O bond distances ranging from 2.28–2.48 Å. In the fourteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with three CeO7 pentagonal bipyramids, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. In the fifteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Y–O bond distances ranging from 2.30–2.50 Å. In the sixteenth Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, edges with two YO7 pentagonal bipyramids, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the seventeenth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2CdS4 by Materials Project

CdHo2S4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.60 Å) and one longer (2.62 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.60 Å) and one longer (2.62 Å) Ho–S bond lengths. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the sixth Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ho–S bond distances ranging from 2.59–2.62 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the ninth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.72–2.75 Å. In the tenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two equivalent HoS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with two equivalent CdS6 octahedra and corners with ten HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ho–S bond distances ranging from 2.59–2.62 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with six CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.58 Å) and one longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.57 Å) and one longer (2.62 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.78 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cd–S bond distances ranging from 2.56–2.62 Å. In the fifth Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.72–2.79 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS6 octahedra and corners with eleven HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Cd–S bond distances ranging from 2.56–2.61 Å. In the seventh Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.71–2.79 Å. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS6 octahedra and corners with ten HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cd–S bond distances ranging from 2.55–2.63 Å. In the ninth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS6 octahedra and corners with eleven HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cd–S bond distances ranging from 2.55–2.62 Å. In the tenth Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent HoS4 tetrahedra, corners with four CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.79 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the fourth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the eighth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the ninth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the eleventh S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the thirteenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the fifteenth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the seventeenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Ho3+ and one Cd2+ atom. In the nineteenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-first S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-eighth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twenty-ninth S2- site, S2- is bonded to two equivalent Ho3+ and two Cd2+ atoms to form distorted edge-sharing SHo2Cd2 trigonal pyramids. In the thirtieth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgAl3(SeO4)6 by Materials Project

LiMgAl3(SeO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. There are twelve inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Se–O bond distances ranging from 1.65–1.67 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Se–O bond distances ranging from 1.64–1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. In the fifth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the sixth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. In the seventh Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. In the eighth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the ninth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the tenth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. In the eleventh Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. In the twelfth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Se6+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13Si5H14Cl(O17F2)2 by Materials Project

(Al13Si5H14(O17F2)2)2Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrochloric acid molecule and one Al13Si5H14(O17F2)2 framework. In the Al13Si5H14(O17F2)2 framework, there are thirteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Al–O bond distances ranging from 1.81–1.94 Å. The Al–F bond length is 1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Al–O bond distances ranging from 1.81–2.00 Å. In the third Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Al–O bond distances ranging from 1.78–2.05 Å. The Al–F bond length is 1.93 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of Al–O bond distances ranging from 1.81–1.95 Å. There is one shorter (1.88 Å) and one longer (1.91 Å) Al–F bond length. In the fifth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Al–O bond distances ranging from 1.79–1.98 Å. The Al–F bond length is 1.93 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of Al–O bond distances ranging from 1.75–2.15 Å. In the seventh Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO4F2 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Al–O bond distances ranging from 1.83–1.95 Å. The Al–F bond length is 1.87 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. In the ninth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO5F octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Al–O bond distances ranging from 1.81–2.10 Å. The Al–F bond length is 1.81 Å. In the tenth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with three AlO4F2 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. The Al–F bond length is 1.84 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two AlO5F octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Al–O bond distances ranging from 1.80–1.85 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.64 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a T-shaped geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the thirty-third O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. The

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(PO3)4 by Materials Project

Zr(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.37 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.37 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.37 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5Br7 by Materials Project

In5Br7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent In+1.40+ sites. In the first In+1.40+ site, In+1.40+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.04–3.41 Å. In the second In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.58–2.64 Å. In the third In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.11 Å) and one longer (3.26 Å) In–Br bond lengths. In the fourth In+1.40+ site, In+1.40+ is bonded in a distorted single-bond geometry to one Br1- atom. The In–Br bond length is 3.02 Å. In the fifth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. Both In–Br bond lengths are 3.17 Å. In the sixth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.63 Å. In the seventh In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.07 Å) and one longer (3.43 Å) In–Br bond lengths. In the eighth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.65 Å. In the ninth In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.08–3.53 Å. In the tenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.64 Å. In the eleventh In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.65 Å. In the twelfth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.14 Å) and one longer (3.15 Å) In–Br bond lengths. In the thirteenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.60 Å) and two longer (2.63 Å) In–Br bond lengths. In the fourteenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.58 Å) and two longer (2.64 Å) In–Br bond lengths. In the fifteenth In+1.40+ site, In+1.40+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.15–3.43 Å. In the sixteenth In+1.40+ site, In+1.40+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.19–3.56 Å. In the seventeenth In+1.40+ site, In+1.40+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.11–3.53 Å. In the eighteenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.59–2.64 Å. In the nineteenth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two Br1- atoms. There are one shorter (3.14 Å) and one longer (3.17 Å) In–Br bond lengths. In the twentieth In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to two Br1- atoms. There are one shorter (3.05 Å) and one longer (3.38 Å) In–Br bond lengths. There are twenty-eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the eighth Br1- site, Br1- is bonded to four In+1.40+ atoms to form edge-sharing BrIn4 tetrahedra. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the twelfth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the thirteenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the fifteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the sixteenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the seventeenth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the eighteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the nineteenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the twentieth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-first Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-second Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the twenty-third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the twenty-fourth Br1- site, Br1- is bonded to four In+1.40+ atoms to form edge-sharing BrIn4 tetrahedra. In the twenty-fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the twenty-eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three In+1.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Te4ClO15 by Materials Project

Nb3Te4O15Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.25 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.83–2.26 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.83–2.25 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. There are sixteen inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.25 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.21 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. The Te–Cl bond length is 3.21 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. All Te–O bond lengths are 1.91 Å. The Te–Cl bond length is 3.33 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.25 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. The Te–Cl bond length is 3.19 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.32 Å. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. The Te–Cl bond length is 3.35 Å. In the tenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. The Te–Cl bond length is 3.26 Å. In the eleventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.28 Å. In the twelfth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the thirteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.35 Å. In the fourteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.35 Å. In the fifteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.27 Å. In the sixteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.16 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.35 Å. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifty-first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the fifty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifty-fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the fifty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd16Zr16O49 by Materials Project

Nd16Zr16O49 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Nd sites. In the first Nd site, Nd is bonded to six O atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO4 tetrahedra, an edgeedge with one NdO7 hexagonal pyramid, and edges with two ZrO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Nd–O bond distances ranging from 2.31–2.59 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. In the third Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO4 tetrahedra, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, and edges with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.79 Å. In the fifth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO4 tetrahedra, edges with two equivalent NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of Nd–O bond distances ranging from 2.33–2.64 Å. In the sixth Nd site, Nd is bonded to six O atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with two ZrO5 square pyramids, edges with two NdO7 hexagonal pyramids, and edges with two ZrO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.63 Å. In the seventh Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO4 tetrahedra, edges with two equivalent NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Nd–O bond distances ranging from 2.32–2.68 Å. In the eighth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.81 Å. In the ninth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with three NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Nd–O bond distances ranging from 2.34–2.61 Å. In the tenth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, edges with three NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Nd–O bond distances ranging from 2.33–2.59 Å. In the eleventh Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with three NdO7 hexagonal pyramids, edges with three ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Nd–O bond distances ranging from 2.32–2.65 Å. In the twelfth Nd site, Nd is bonded to six O atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with two ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with two NdO7 hexagonal pyramids, and edges with two ZrO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.31–2.58 Å. In the thirteenth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.74 Å. In the fourteenth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. In the fifteenth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Nd–O bond distances ranging from 2.31–2.65 Å. In the sixteenth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.80 Å. There are sixteen inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, corners with two ZrO6 octahedra, corners with two equivalent ZrO4 tetrahedra, an edgeedge with one NdO6 octahedra, and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Zr–O bond distances ranging from 2.13–2.38 Å. In the second Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, corners with two ZrO6 octahedra, corners with two equivalent ZrO4 tetrahedra, an edgeedge with one NdO7 hexagonal pyramid, and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Zr–O bond distances ranging from 2.12–2.25 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra, corners with two ZrO5 square pyramids, a cornercorner with one ZrO4 tetrahedra, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Zr–O bond distances ranging from 2.09–2.24 Å. In the fourth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the fifth Zr site, Zr is bonded to four O atoms to form ZrO4 tetrahedra that share corners with three NdO7 hexagonal pyramids, a cornercorner with one NdO6 octahedra, and corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Zr–O bond distances ranging from 2.02–2.09 Å. In the sixth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Zr–O bond distances ranging from 2.11–2.27 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zr–O bond distances ranging from 2.10–2.25 Å. In the eighth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the ninth Zr site, Zr is bonded in a see-saw-like geometry to four O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three ZrO5 square pyramids, corners with two equivalent ZrO5 trigonal bipyramids, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. In the eleventh Zr site, Zr is bonded to five O atoms to form ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, corners with two ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–73°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the twelfth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 42–73°. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. In the thirteenth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 square pyramids, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the fourteenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three ZrO5 square pyramids, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the fifteenth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 oc

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.55 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.54 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.61 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.48 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.47 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four OLaZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the twelfth O site, O is bonded to one La and three Zr atoms to form distorted OLaZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six OLaZr3 tetrahedra. In the thirteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the fourteenth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one La and three Zr atoms to form OLaZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the twentieth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti5O12 by Materials Project

Li4Ti5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with seven OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with seven OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge9(Sb5Te12)2 by Materials Project

Ge9(Sb5Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ge–Te bond distances ranging from 2.80–3.42 Å. In the second Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.46 Å. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four equivalent GeTe6 octahedra, edges with six SbTe6 octahedra, and edges with four equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ge–Te bond distances ranging from 2.88–3.33 Å. In the fourth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ge–Te bond distances ranging from 2.85–3.31 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with four equivalent GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ge–Te bond distances ranging from 2.68–3.38 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.42 Å. In the seventh Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with four SbTe6 octahedra, corners with four equivalent GeTe5 square pyramids, edges with two equivalent SbTe6 octahedra, and edges with four equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 82–84°. There are a spread of Ge–Te bond distances ranging from 2.65–3.24 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ge–Te bond distances ranging from 2.77–3.43 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ge–Te bond distances ranging from 2.85–3.36 Å. There are ten inequivalent Sb+1.20+ sites. In the first Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with five SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Sb–Te bond distances ranging from 2.87–3.29 Å. In the second Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Sb–Te bond distances ranging from 2.81–3.40 Å. In the third Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Sb–Te bond distances ranging from 2.82–3.37 Å. In the fourth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one GeTe6 octahedra, corners with five SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.79–3.45 Å. In the fifth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Sb–Te bond distances ranging from 2.86–3.34 Å. In the sixth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Sb–Te bond distances ranging from 2.93–3.19 Å. In the seventh Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with two equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sb–Te bond distances ranging from 2.82–3.44 Å. In the eighth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Sb–Te bond distances ranging from 2.83–3.38 Å. In the ninth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Sb–Te bond distances ranging from 2.78–3.52 Å. In the tenth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sb–Te bond distances ranging from 3.03–3.15 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two equivalent Sb+1.20+ atoms. In the third Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Ge4+ and two equivalent Sb+1.20+ atoms. In the fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra and a cornercorner with one TeGeSb4 square pyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the fifth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe4Sb2 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the sixth Te2- site, Te2- is bonded to four Ge4+ and two equivalent Sb+1.20+ atoms to form corner-sharing TeGe4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share corners with four equivalent TeGeSb4 square pyramids, edges with two equivalent TeGe4Sb2 octahedra, and edges with six TeGeSb4 square pyramids. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and two equivalent Sb+1.20+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted square co-planar geometry to four Sb+1.20+ atoms. In the tenth Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to three Ge4+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+1.20+ atom. In the thirteenth Te2- site, Te2- is bonded to four Ge4+ and one Sb+1.20+ atom to form TeGe4Sb square pyramids that share corners with six TeGeSb4 square pyramids, edges with four equivalent TeGe4Sb2 octahedra, and edges with two equivalent TeGeSb4 square pyramids. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the sixteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the nineteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, corners with two equivalent TeGeSb4 square pyramids, and edges with six TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. In the twentieth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-second Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the twenty-third Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share corners with three TeGe4Sb2 octahedra, corners with six TeGeSb4 square pyramids, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–87°. In the twenty-fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re8Pb8O27 by Materials Project

Re8Pb8O27 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are sixteen inequivalent Re+4.75+ sites. In the first Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the second Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Re–O bond length. In the third Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. All Re–O bond lengths are 2.00 Å. In the fourth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.99–2.01 Å. In the fifth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the sixth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the seventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are three shorter (2.00 Å) and three longer (2.01 Å) Re–O bond lengths. In the eighth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. In the ninth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Re–O bond distances ranging from 1.97–1.99 Å. In the tenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the eleventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the twelfth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.98 Å) and two longer (1.99 Å) Re–O bond length. In the thirteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There is one shorter (1.97 Å) and five longer (1.99 Å) Re–O bond length. In the fourteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the fifteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.98 Å) and three longer (2.00 Å) Re–O bond length. In the sixteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with four PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, an edgeedge with one PbO8 hexagonal bipyramid, edges with two equivalent PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.72 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.70 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are one shorter (2.33 Å) and six longer (2.70 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO8 hexagonal bipyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.08–2.75 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.72 Å. In the eighth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with five PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.70 Å. In the tenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.73 Å. In the eleventh Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the twelfth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.72 Å. In the thirteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the fourteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.77 Å. In the fifteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the sixteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with three equivalent PbO8 hexagonal bipyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.73 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SiN3 by Materials Project

Li5SiN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.23 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.36 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, and edges with two SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with seven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.04–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.06–2.21 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.45 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.17 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.15 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.08 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three SiN4 tetrahedra, corners with six LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.08–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with two LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.99–2.23 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.14 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.10 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- atoms. There are two shorter (2.01 Å) and one longer (2.20 Å) Li–N bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one SiN4 tetrahedra, edges with two LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.03–2.30 Å. In the nineteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.99–2.11 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.10 Å. In the twenty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two SiN4 tetrahedra, corners with four LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one SiN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.29 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.30 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.23 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.26 Å. In the twenty-sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.89–2.04 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the twenty-eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.28 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the thirtieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.94–2.33 Å. In the thirty-first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.27 Å. In the thirty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.31 Å. In the thirty-third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.24 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. In the thirty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.05–2.23 Å. In the thirty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.28 Å. In the thirty-seventh Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.94–2.42 Å. In the thirty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.52 Å. In the thirty-ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.89–2.02 Å. In the fortieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.06 Å. In the forty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one LiN4 tetrahedra, and edges with two SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.14 Å. In the forty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.30 Å. In the forty-third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.48 Å. In the forty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.23 Å. In the forty-fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.14 Å. In the forty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.29 Å. In the forty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.03–2.20 Å. In the forty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.39 Å. In the forty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that shar

36 MATERIALS SCIENCE↗