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DOE OSTI2020

Materials Data on CNClO by Materials Project

ClNCO crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight ~{o}-(chloromethyl)hydroxylamine molecules. C4+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The C–O bond length is 1.40 Å. The C–Cl bond length is 1.71 Å. N1- is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. O2- is bonded in a bent 120 degrees geometry to one C4+ and one N1- atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Si(H3O2)6 by Materials Project

Na2Si(H3O2)6 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. There are nine 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H6C5N2Cl4O by Materials Project

C5P2N2H6OCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3-dimethyl-1,3-(tetrachloro-1,3-diphosphetane-1,3-diyl)urea molecules. there are five inequivalent C+0.80- sites. In the first C+0.80- site, C+0.80- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+0.80- site, C+0.80- is bonded to two P5+ and two Cl1- atoms to form edge-sharing CP2Cl2 tetrahedra. Both C–P bond lengths are 1.92 Å. There is one shorter (1.76 Å) and one longer (1.78 Å) C–Cl bond length. In the third C+0.80- site, C+0.80- is bonded to two P5+ and two Cl1- atoms to form edge-sharing CP2Cl2 tetrahedra. Both C–P bond lengths are 1.92 Å. There is one shorter (1.76 Å) and one longer (1.78 Å) C–Cl bond length. In the fourth C+0.80- site, C+0.80- is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.40 Å. The C–O bond length is 1.24 Å. In the fifth C+0.80- site, C+0.80- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to two C+0.80- and one N3- atom. The P–N bond length is 1.72 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to two C+0.80- and one N3- atom. The P–N bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+0.80- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+0.80- and one P5+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. O2- is bonded in a single-bond geometry to one C+0.80- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Na3TlO4 by Materials Project

Cs2Na3TlO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with six NaO4 tetrahedra and edges with three NaO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.20–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Na1+, and one Tl3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to one Cs1+, three Na1+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cs1+, two Na1+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+, three Na1+, and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CN6O by Materials Project

CN6O is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CN6O clusters. C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.41 Å. The C–O bond length is 1.22 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.25 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. There are three 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe3Co(AsO)4 by Materials Project

Sm4Fe3Co(AsO)4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.36 Å. All Sm–O bond lengths are 2.31 Å. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.35 Å. All Sm–O bond lengths are 2.31 Å. In the third Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.36 Å. All Sm–O bond lengths are 2.31 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.35 Å. All Sm–O bond lengths are 2.31 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.61 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent CoAs4 tetrahedra. All Fe–As bond lengths are 2.57 Å. Co2+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Co–As bond lengths are 2.57 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+, two equivalent Fe2+, and two equivalent Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4FeAs4Ru3O4 by Materials Project

La4Ru3FeAs4O4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.46 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.46 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.53 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four equivalent La3+, two equivalent Ru2+, and two equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Ru2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Ni by Materials Project

Cd5Ni crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to one Ni and seven Cd atoms. The Ni–Ni bond length is 2.62 Å. There are a spread of Ni–Cd bond distances ranging from 2.56–2.77 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to one Ni and nine Cd atoms. The Ni–Ni bond length is 2.81 Å. There are a spread of Ni–Cd bond distances ranging from 2.62–2.84 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to two equivalent Ni and eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.81–2.87 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.66–2.80 Å. There are sixteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to five Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.27 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.80–3.39 Å. In the third Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.32 Å. In the fourth Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.44 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.08–3.33 Å. In the sixth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and four Cd atoms. The Cd–Cd bond length is 2.90 Å. In the seventh Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are one shorter (3.01 Å) and one longer (3.11 Å) Cd–Cd bond lengths. In the eighth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.19 Å. In the ninth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the tenth Cd site, Cd is bonded in a 2-coordinate geometry to two Ni and three Cd atoms. The Cd–Cd bond length is 2.94 Å. In the eleventh Cd site, Cd is bonded in a 9-coordinate geometry to nine Cd atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a distorted single-bond geometry to one Ni and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a 1-coordinate geometry to one Ni and ten Cd atoms. Both Cd–Cd bond lengths are 3.11 Å. In the fourteenth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Ni and three Cd atoms. In the fifteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the sixteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.64–2.88 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.02 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.03 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.30 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the eighth Mg site, Mg is bonded in a distorted tetrahedral geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.88 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.00 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.95 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.99 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.90 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.06 Å. In the fourteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.96 Å. In the fifteenth Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.08 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.04 Å. In the eighteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.01 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.68 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third Si site, Si is bonded in a 1-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrCoCu3O10 by Materials Project

Ba3SrCoCu3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and six O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.47 Å. There are a spread of Ba–O bond distances ranging from 2.26–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.42 Å. The Ba–Cu bond length is 2.50 Å. There are a spread of Ba–O bond distances ranging from 2.40–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.49 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.48 Å. The Ba–Cu bond length is 2.49 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.40 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.27–2.76 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.44 Å) and one longer (2.52 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.36–3.21 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.43 Å) and one longer (2.54 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.31–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.41 Å. The Ba–Cu bond length is 2.46 Å. There are a spread of Ba–O bond distances ranging from 2.35–3.06 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.33–3.14 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.06 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.31–3.12 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.43 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.04 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.46–3.14 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.49 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.12 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.08 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.39–3.21 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.40 Å) and one longer (2.59 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.26–3.23 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.31–3.16 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.30–3.25 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.40 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.08 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.34–3.22 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.39–3.12 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.34 Å) and one longer (2.66 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.16–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.64 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.16–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Sr–Co bond length is 2.40 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.21–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.36 Å) and one longer (2.58 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.19–2.72 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.33 Å) and one longer (2.62 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.18–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.67+ and six O2- atoms. There are one shorter (2.40 Å) and one longer (2.63 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.12–2.98 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to one Cu+2.67+ and five O2- atoms. The Sr–Cu bond length is 2.59 Å. There are a spread of Sr–O bond distances ranging from 2.22–2.63 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.30 Å. In the second Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.24 Å. In the third Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.86–2.69 Å. In the fourth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.12 Å. In the fifth Co4+ site, Co4+ is bonded in a 3-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.36 Å. In the sixth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.53 Å. In the seventh Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.66 Å. In the eighth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.24 Å. There are twenty-four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.07 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.55 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.20 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.10 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the seventh Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.18 Å. In the eighth Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.12 Å. In the ninth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–2.26 Å. In the tenth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.34 Å. In the eleventh Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.26 Å. In the twelfth Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.28 Å. In the thirteenth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances rangi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn23C6 by Materials Project

Mn23C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted cuboctahedral geometry to twelve equivalent Mn atoms. All Mn–Mn bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a distorted tetrahedral geometry to four equivalent Mn atoms. All Mn–Mn bond lengths are 2.38 Å. In the third Mn site, Mn is bonded in a trigonal non-coplanar geometry to one Mn and three equivalent C atoms. All Mn–C bond lengths are 2.06 Å. In the fourth Mn site, Mn is bonded in a bent 150 degrees geometry to one Mn and two equivalent C atoms. Both Mn–C bond lengths are 2.07 Å. C is bonded in a 8-coordinate geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr19O48 by Materials Project

Cr19O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cr+5.05+ sites. In the first Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.13 Å. In the second Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–65°. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. In the third Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the fourth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Cr–O bond distances ranging from 1.58–1.73 Å. In the fifth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the sixth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.07 Å. In the seventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Cr–O bond distances ranging from 1.58–1.71 Å. In the eighth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Cr–O bond distances ranging from 1.58–1.79 Å. In the ninth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the tenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the eleventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Cr–O bond distances ranging from 1.58–1.80 Å. In the twelfth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the thirteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.04 Å. In the fourteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.92–2.13 Å. In the fifteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.95–2.08 Å. In the sixteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the seventeenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Cr–O bond distances ranging from 1.59–1.72 Å. In the eighteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Cr–O bond distances ranging from 1.64–1.77 Å. In the nineteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.27 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cr+5.05+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.05+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-sixth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Cr+5.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Nb8Si(P2O17)2 by Materials Project

K4Nb8Si(P2O17)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.66 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 2.91–3.17 Å. In the third K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 3.00 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–35°. There are a spread of Nb–O bond distances ranging from 1.93–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Si–O bond lengths are 1.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe4Si3TeO12 by Materials Project

Be3Fe4Si3TeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.73 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the sixth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are one shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 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 four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 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 four BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2CSO4F3 by Materials Project

NaH2SO4CF3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four fluoroform molecules and two NaH2SO4 sheets oriented in the (0, 0, 1) direction. In each NaH2SO4 sheet, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH8(ClO6)2 by Materials Project

CaH8(O6Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O6Cl)2 ribbon oriented in the (0, -1, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.63 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a water-like geometry to one Ca and two H atoms. The O–H bond length is 0.98 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CuSb2Pt by Materials Project

Mn2PtCuSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted single-bond geometry to one Pt2- and six Sb2- atoms. The Mn–Pt bond length is 2.68 Å. There are three shorter (3.07 Å) and three longer (3.08 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt2- and six Sb2- atoms. All Mn–Pt bond lengths are 2.69 Å. There are three shorter (3.12 Å) and three longer (3.13 Å) Mn–Sb bond lengths. Pt2- is bonded in a body-centered cubic geometry to four Mn2+ and four Sb2- atoms. There are three shorter (2.70 Å) and one longer (2.73 Å) Pt–Sb bond lengths. Cu2+ is bonded to four Sb2- atoms to form corner-sharing CuSb4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.67 Å) Cu–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 10-coordinate geometry to six Mn2+, three equivalent Pt2-, and one Cu2+ atom. In the second Sb2- site, Sb2- is bonded in a 10-coordinate geometry to six Mn2+, one Pt2-, and three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗