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DOE OSTI2020

Materials Data on Na22CaFe6P12(O8F)6 by Materials Project

Na22CaFe6P12(O8F)6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are ten inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.59 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.53 Å. In the third Na site, Na is bonded to three equivalent O and three equivalent F atoms to form distorted NaO3F3 octahedra that share corners with three equivalent FeO5F octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. All Na–O bond lengths are 2.46 Å. All Na–F bond lengths are 2.50 Å. In the fourth Na site, Na is bonded to three equivalent O and three equivalent F atoms to form distorted NaO3F3 octahedra that share corners with three equivalent FeO5F octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent NaO5F octahedra. The corner-sharing octahedral tilt angles are 20°. All Na–O bond lengths are 2.51 Å. All Na–F bond lengths are 2.47 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. All Na–O bond lengths are 2.54 Å. In the sixth Na site, Na is bonded to five O and one F atom to form distorted NaO5F octahedra that share corners with five PO4 tetrahedra, an edgeedge with one NaO3F3 octahedra, and edges with two equivalent FeO5F octahedra. There are a spread of Na–O bond distances ranging from 2.25–2.62 Å. The Na–F bond length is 2.36 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. The Na–F bond length is 2.46 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O and three equivalent F atoms. There are three shorter (2.52 Å) and three longer (2.86 Å) Na–O bond lengths. All Na–F bond lengths are 2.37 Å. In the ninth Na site, Na is bonded in a 4-coordinate geometry to four O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. There are one shorter (2.37 Å) and one longer (2.74 Å) Na–F bond lengths. In the tenth Na site, Na is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. There are one shorter (2.31 Å) and one longer (2.67 Å) Na–F bond lengths. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Ca–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share a cornercorner with one NaO3F3 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. The Fe–F bond length is 2.09 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share a cornercorner with one NaO3F3 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent NaO5F octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. The Fe–F bond length is 2.02 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO5F octahedra, a cornercorner with one CaO6 octahedra, and corners with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO5F octahedra, a cornercorner with one CaO6 octahedra, and corners with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 36–74°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO3F3 octahedra and corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NaO3F3 octahedra and corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one P atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal pyramidal geometry to two Na, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to three Na, one Fe, and one P atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the second F site, F is bonded in a 5-coordinate geometry to four Na and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg30CO32 by Materials Project

SrMg30CO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.32 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent CO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.97–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.18 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one CO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. C2+ is bonded to six O2- atoms to form CO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.17 Å) C–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form a mixture of corner and edge-sharing OMg5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.16 Å. In the seventh O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Mg bond distances ranging from 2.09–2.16 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5C octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.14 Å. In the eleventh O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 1.97–2.21 Å. In the twelfth O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OMg5C octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.09 Å) and two longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4GeS3 by Materials Project

Ce4GeS3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Ge and four S atoms to form a mixture of corner and edge-sharing CeGe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.89 Å. All Ce–S bond lengths are 2.89 Å. In the second Ce site, Ce is bonded to one Ge and five S atoms to form CeGeS5 octahedra that share corners with six equivalent CeGeS5 octahedra and edges with twelve CeGe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Ce–Ge bond length is 2.95 Å. There are one shorter (2.83 Å) and four longer (2.89 Å) Ce–S bond lengths. In the third Ce site, Ce is bonded to two equivalent Ge and four S atoms to form CeGe2S4 octahedra that share corners with six CeGe2S4 octahedra and edges with twelve CeGeS5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.89 Å. All Ce–S bond lengths are 2.89 Å. Ge is bonded to six Ce atoms to form GeCe6 octahedra that share corners with two equivalent SCe6 octahedra, corners with four equivalent GeCe6 octahedra, and edges with twelve SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent S sites. In the first S site, S is bonded to six Ce atoms to form SCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with four equivalent GeCe6 octahedra, and edges with eight equivalent SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six Ce atoms to form SCe6 octahedra that share corners with six equivalent SCe6 octahedra, edges with four equivalent GeCe6 octahedra, and edges with eight SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba13Bi11O36 by Materials Project

Ba13Bi11O36 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Ba–O bond lengths are 2.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.31 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.15 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. There are six inequivalent Bi+4.18+ sites. In the first Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. In the second Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Bi–O bond distances ranging from 2.28–2.32 Å. In the third Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. In the fourth Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. In the fifth Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Bi–O bond distances ranging from 2.28–2.32 Å. In the sixth Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.18+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.18+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+4.18+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.18+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.89–3.26 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.11 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six SnS4 tetrahedra. There are four shorter (2.80 Å) and two longer (2.82 Å) Ca–S bond lengths. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.60 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Sn–S bond lengths are 2.41 Å. In the third Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–S bond lengths are 2.44 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 octahedra and corners with two equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Sn–S bond distances ranging from 2.38–2.47 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with eleven SCa3Sn tetrahedra, corners with two equivalent SCa2Sn2 trigonal pyramids, edges with two SCa3Sn tetrahedra, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with ten SCa3Sn tetrahedra, a cornercorner with one SCa2Sn2 trigonal pyramid, edges with three SCa3Sn tetrahedra, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with nine SCa3Sn tetrahedra, corners with two equivalent SCa2Sn2 trigonal pyramids, and edges with three SCa3Sn tetrahedra. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 tetrahedra that share corners with nine SCa3Sn tetrahedra, corners with three equivalent SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn tetrahedra, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with nine SCa3Sn tetrahedra, corners with three equivalent SCa2Sn2 trigonal pyramids, and edges with four SCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CdO4 by Materials Project

Sr3CdO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.55 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and edges with twelve equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve OSr4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cd2+ atoms to form OSr4Cd2 octahedra that share corners with six equivalent OSr4Cd2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cd2+ atoms to form OSr4Cd2 octahedra that share corners with six equivalent OSr4Cd2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Sr bond lengths are 2.55 Å. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cd2+ atoms to form OSr4Cd2 octahedra that share corners with six equivalent OSr4Cd2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(TeS)3 by Materials Project

Bi4(TeS)3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi4(TeS)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.04 Å. All Bi–S bond lengths are 3.04 Å. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form BiTe3S3 octahedra that share corners with three equivalent BiS6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.04 Å. All Bi–S bond lengths are 3.03 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.79 Å) and three longer (3.02 Å) Bi–S bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.05 Å. All Bi–S bond lengths are 3.00 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent S2- atoms. All Te–S bond lengths are 4.01 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the second S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg30CO32 by Materials Project

BaMg30CO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.41 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent CO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.91–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.21 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one CO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.15 Å) and four longer (2.17 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. C2+ is bonded to six O2- atoms to form CO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.19 Å) C–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form a mixture of corner and edge-sharing OMg5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.19 Å. In the seventh O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 2.08–2.19 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5C octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.15 Å. In the eleventh O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 1.91–2.25 Å. In the twelfth O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OMg5C octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.08 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(TeSe)3 by Materials Project

Bi4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to one Te2- and five Se2- atoms to form BiTeSe5 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Bi–Te bond length is 3.10 Å. There are a spread of Bi–Se bond distances ranging from 2.91–3.12 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Te2- and four Se2- atoms to form BiTe2Se4 octahedra that share corners with three equivalent BiTe3Se3 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Bi–Te bond lengths are 3.07 Å. There are a spread of Bi–Se bond distances ranging from 2.88–3.14 Å. In the third Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent BiTe2Se4 octahedra and edges with nine BiTeSe5 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.07 Å. There are two shorter (3.11 Å) and one longer (3.12 Å) Bi–Se bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to three Te2- and three Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.06 Å) and one longer (3.07 Å) Bi–Te bond lengths. There are one shorter (3.13 Å) and two longer (3.15 Å) Bi–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se2- atom. The Te–Se bond length is 4.08 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Bi3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3HoZr4O14 by Materials Project

HoNd3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.24 Å) and six longer (2.57 Å) Ho–O bond lengths. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three equivalent Nd3+ atoms to form ONd3Ho tetrahedra that share corners with sixteen ONd3Ho tetrahedra and edges with six ONdHoZr2 tetrahedra. In the second O2- site, O2- is bonded to one Ho3+, one Nd3+, and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONdHoZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiO3 by Materials Project

BaBiO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to nine equivalent O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.31 Å. O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiF3 by Materials Project

NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.90 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.93 Å. F1- is bonded in a bent 150 degrees geometry to two Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiF3 by Materials Project

NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 1.81 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 2.01 Å. F1- is bonded in a distorted bent 150 degrees geometry to two Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2O3 by Materials Project

Sc2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.06 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. O2- is bonded to four Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnF3 by Materials Project

SnF3 is High-temperature superconductor-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six equivalent F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–F bond lengths are 2.01 Å. In the second Sn3+ site, Sn3+ is bonded to six equivalent F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–F bond lengths are 2.39 Å. F1- is bonded in a linear geometry to two Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlCl3 by Materials Project

KTlCl3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlCl3 framework. In the TlCl3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.98 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.63 Å. Cl is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlBr3 by Materials Project

KTlBr3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one TlBr3 framework. In the TlBr3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.07 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.80 Å. Br is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlF3 by Materials Project

KTlF3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlF3 framework. In the TlF3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.59 Å. In the second Tl site, Tl is bonded to six equivalent F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.20 Å. F is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗