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DOE OSTI2020

Materials Data on Nd10Si10N17ClO9 by Materials Project

Nd10Si10N17O9Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.53–2.84 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.54–2.85 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.64 Å. In the third Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra, an edgeedge with one NdN5O2 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.45–2.61 Å. There are a spread of Nd–O bond distances ranging from 2.39–2.78 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.47–2.56 Å. There are one shorter (2.63 Å) and one longer (2.66 Å) Nd–O bond lengths. The Nd–Cl bond length is 3.15 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.37–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.88 Å. The Nd–Cl bond length is 3.09 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.66 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.85 Å. The Nd–Cl bond length is 3.08 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.68 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.83 Å. The Nd–Cl bond length is 3.11 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.38–2.66 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.85 Å. The Nd–Cl bond length is 3.10 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.47–2.58 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Nd–O bond lengths. The Nd–Cl bond length is 3.13 Å. In the tenth Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra and edges with four SiN2O2 tetrahedra. There are a spread of Nd–N bond distances ranging from 2.33–2.62 Å. There are a spread of Nd–O bond distances ranging from 2.44–2.62 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.79 Å. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.84 Å. There are a spread of Nd–O bond distances ranging from 2.49–2.59 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.60 Å. There are a spread of Nd–O bond distances ranging from 2.48–2.85 Å. In the fourteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.40–2.60 Å. There are one shorter (2.66 Å) and one longer (2.68 Å) Nd–O bond lengths. In the fifteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.68 Å. There are a spread of Nd–O bond distances ranging from 2.42–2.73 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.38–2.69 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.71 Å. In the seventeenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.35–2.69 Å. Both Nd–O bond lengths are 2.44 Å. In the eighteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.36–2.69 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Nd–O bond lengths. In the nineteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.63 Å. There are one shorter (2.67 Å) and one longer (2.70 Å) Nd–O bond lengths. In the twentieth Nd3+ site, Nd3+ is bonded to five N3- and two O2- atoms to form distorted NdN5O2 pentagonal bipyramids that share a cornercorner with one SiN2O2 tetrahedra, an edgeedge with one NdN3O4 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.41–2.62 Å. There are one shorter (2.65 Å) and one longer (2.70 Å) Nd–O bond lengths. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two SiN3O tetrahedra and edges with two NdN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the sixth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one NdN5O2 pentagonal bipyramid, corners with two SiN4 tetrahedra, and edges with two NdN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN3O tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN4 tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.72 Å. The Si–O bond length is 1.73 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the eighteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted corner-sharing NNd2Si2 trigonal pyramids. In the seventh N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share a cornercorner with one NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the eighth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted corner-sharing NNd2Si2 trigonal pyramids. In the ninth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share corners with two NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnH24(C7N4)2 by Materials Project

KMn(CN)6(N(CH3)4)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one KMn(CN)6 framework. In the KMn(CN)6 framework, K1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (3.05 Å) and four longer (3.22 Å) K–N bond lengths. Mn2+ is bonded in an octahedral geometry to six C+0.21- atoms. There is two shorter (1.98 Å) and four longer (2.00 Å) Mn–C bond length. There are five inequivalent C+0.21- sites. In the first C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+0.21- site, C+0.21- is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–Mn bond length is 2.00 Å. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. In the third N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. The N–K bond length is 3.22 Å. In the fourth N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. The N–C bond length is 1.18 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.21- atom. The N–K bond length is 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc8CuTe3 by Materials Project

Sc8CuTe3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.79 Å) and one longer (3.04 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.04 Å. In the second Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted ScCu2Te3 trigonal bipyramids that share corners with two equivalent ScCu2Te3 trigonal bipyramids, edges with two equivalent ScTe5 square pyramids, and edges with three ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.80 Å. There are two shorter (3.00 Å) and one longer (3.09 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.03 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.03 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 2.89 Å. There are two shorter (2.94 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (2.95 Å) and one longer (3.15 Å) Sc–Te bond lengths. In the seventh Sc site, Sc is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.11 Å. The Sc–Te bond length is 2.96 Å. In the ninth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the tenth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form a mixture of distorted edge and corner-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.75 Å. There are one shorter (2.94 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the eleventh Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.03 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded to five Te atoms to form distorted ScTe5 square pyramids that share edges with two equivalent ScTe5 square pyramids and edges with two equivalent ScCu2Te3 trigonal bipyramids. There are one shorter (2.83 Å) and four longer (2.91 Å) Sc–Te bond lengths. In the thirteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.97 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the fourteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the fifteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the sixteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the seventeenth Sc site, Sc is bonded in a 4-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.95–3.34 Å. In the eighteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.93–3.13 Å. In the nineteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.10 Å. In the twentieth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.30 Å. There are a spread of Sc–Te bond distances ranging from 2.95–3.10 Å. In the twenty-first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the twenty-second Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.04 Å. In the twenty-third Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.79 Å. The Sc–Te bond length is 3.04 Å. In the twenty-fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (2.95 Å) Sc–Te bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. There are nine inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fourth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the sixth Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the seventh Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the eighth Te site, Te is bonded in a 7-coordinate geometry to seven Sc atoms. In the ninth Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Fe3C2 by Materials Project

Ta6Cr3Fe3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.88 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Fe bond lengths are 2.81 Å. Both Ta–C bond lengths are 2.19 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Fe, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.89 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three Cr, three Fe, and two C atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Ta–Cr bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.81–2.90 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Fe, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.88 Å. There are two shorter (2.79 Å) and two longer (2.89 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Fe, and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Ta–Cr bond lengths. Both Ta–Fe bond lengths are 2.89 Å. Both Ta–C bond lengths are 2.18 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Fe, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.89 Å. There are one shorter (2.78 Å) and two longer (2.89 Å) Ta–Fe bond lengths. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Fe atoms to form distorted CrTa6CrFe5 cuboctahedra that share corners with three equivalent CrTa6Cr4Fe2 cuboctahedra, corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, edges with six CTa6 octahedra, faces with four FeTa6Cr3Fe3 cuboctahedra, and faces with eight CrTa6CrFe5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.45 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Fe atoms to form distorted CrTa6Cr2Fe4 cuboctahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, edges with six CTa6 octahedra, faces with four FeTa6Cr3Fe3 cuboctahedra, and faces with eight CrTa6CrFe5 cuboctahedra. Both Cr–Cr bond lengths are 2.45 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.47 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Fe atoms to form distorted CrTa6Cr4Fe2 cuboctahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with four CrTa6CrFe5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrFe5 cuboctahedra, faces with six FeTa6Cr3Fe3 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Cr–Cr bond length is 2.52 Å. Both Cr–Fe bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Fe atom. The Fe–Fe bond length is 2.52 Å. In the second Fe site, Fe is bonded to six Ta, three Cr, and three Fe atoms to form distorted FeTa6Cr3Fe3 cuboctahedra that share corners with three FeTa6Cr3Fe3 cuboctahedra, corners with six CrTa6CrFe5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with three FeTa6Cr3Fe3 cuboctahedra, faces with six CrTa6CrFe5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Ta, three Cr, and three Fe atoms to form distorted FeTa6Cr3Fe3 cuboctahedra that share corners with three equivalent CrTa6Cr2Fe4 cuboctahedra, corners with three FeTa6Cr3Fe3 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with three FeTa6Cr3Fe3 cuboctahedra, faces with eight CrTa6CrFe5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Fe–Fe bond length is 2.47 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Fe2 cuboctahedra, corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrFe5 cuboctahedra, a faceface with one CrTa6Cr4Fe2 cuboctahedra, and faces with three FeTa6Cr3Fe3 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent FeTa6Cr3Fe3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrFe5 cuboctahedra, faces with two equivalent CrTa6Cr4Fe2 cuboctahedra, and faces with three FeTa6Cr3Fe3 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Co3C2 by Materials Project

Ta6Cr3Co3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Co, and two equivalent C atoms. There are two shorter (2.87 Å) and two longer (2.88 Å) Ta–Cr bond lengths. Both Ta–Co bond lengths are 2.80 Å. Both Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Co, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.86 Å. There are two shorter (2.82 Å) and two longer (2.86 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Co, and two C atoms. There are one shorter (2.87 Å) and two longer (2.88 Å) Ta–Cr bond lengths. There are a spread of Ta–Co bond distances ranging from 2.80–2.89 Å. Both Ta–C bond lengths are 2.17 Å. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Cr, four Co, and two equivalent C atoms. Both Ta–Cr bond lengths are 2.86 Å. There are two shorter (2.79 Å) and two longer (2.89 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Co, and two equivalent C atoms. There are two shorter (2.81 Å) and two longer (2.90 Å) Ta–Cr bond lengths. Both Ta–Co bond lengths are 2.88 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Co, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.81–2.89 Å. There are one shorter (2.78 Å) and two longer (2.89 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Co atoms to form distorted CrTa6CrCo5 cuboctahedra that share corners with three equivalent CrTa6Cr4Co2 cuboctahedra, corners with three equivalent CoTa6Cr3Co3 cuboctahedra, edges with six CTa6 octahedra, faces with two equivalent CoTa6Cr3Co3 cuboctahedra, and faces with eight CrTa6CrCo5 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Co bond distances ranging from 2.40–2.45 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Co atoms to form distorted CrTa6Cr2Co4 cuboctahedra that share edges with six CTa6 octahedra, faces with two equivalent CoTa6Cr3Co3 cuboctahedra, and faces with eight CrTa6CrCo5 cuboctahedra. Both Cr–Cr bond lengths are 2.45 Å. There are a spread of Cr–Co bond distances ranging from 2.40–2.47 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Co atoms to form distorted CrTa6Cr4Co2 cuboctahedra that share corners with three equivalent CoTa6Cr3Co3 cuboctahedra, corners with four CrTa6CrCo5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with two equivalent CoTa6Cr3Co3 cuboctahedra, faces with five CrTa6CrCo5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Cr–Cr bond length is 2.49 Å. Both Cr–Co bond lengths are 2.50 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Co atom. The Co–Co bond length is 2.49 Å. In the second Co site, Co is bonded to six Ta, three Cr, and three Co atoms to form distorted CoTa6Cr3Co3 cuboctahedra that share a cornercorner with one CoTa6Cr3Co3 cuboctahedra, corners with six CrTa6CrCo5 cuboctahedra, corners with three equivalent CTa6 octahedra, a faceface with one CoTa6Cr3Co3 cuboctahedra, faces with six CrTa6CrCo5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.46 Å) and two longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Co atoms. The Co–Co bond length is 2.49 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Co2 cuboctahedra, corners with three equivalent CoTa6Cr3Co3 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrCo5 cuboctahedra, a faceface with one CrTa6Cr4Co2 cuboctahedra, and a faceface with one CoTa6Cr3Co3 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrCo5 cuboctahedra, faces with two equivalent CrTa6Cr4Co2 cuboctahedra, and faces with two equivalent CoTa6Cr3Co3 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaMn2O6 by Materials Project

BaLaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.81 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.81 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CePr(MoO4)4 by Materials Project

Li2PrCe(MoO4)4 is Zircon-derived structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Li–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Pr–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Ce–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrSm(CuO2)3 by Materials Project

BaSrSm(CuO2)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.95 Å) Ba–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.80 Å) Sr–O bond lengths. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.48 Å) Sm–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.51 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.36 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTlAs(H6O5)2 by Materials Project

MgTlAs(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.98 Å) and four longer (3.00 Å) Tl–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. 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 (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted corner-sharing OAsH3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tl1+, one As5+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded to one As5+ and three H1+ atoms to form corner-sharing OAsH3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+, one Tl1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Tl1+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH6S3(NO3)3 by Materials Project

La(NH2SO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.59 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the third N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the fourth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the fifth N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.65 Å. In the sixth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the sixth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6S3(OF4)2 by Materials Project

Pr6S3(OF4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (3.07 Å) and two longer (3.16 Å) Pr–S bond lengths. Both Pr–O bond lengths are 2.45 Å. There are a spread of Pr–F bond distances ranging from 2.41–2.56 Å. In the second Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (3.11 Å) and two longer (3.28 Å) Pr–S bond lengths. There are one shorter (2.41 Å) and two longer (2.42 Å) Pr–O bond lengths. There are one shorter (2.46 Å) and one longer (2.57 Å) Pr–F bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Pr–S bond lengths. Both Pr–O bond lengths are 2.46 Å. There are a spread of Pr–F bond distances ranging from 2.42–2.54 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (2.95 Å) and two longer (3.14 Å) Pr–S bond lengths. The Pr–O bond length is 2.41 Å. There are a spread of Pr–F bond distances ranging from 2.38–2.60 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (3.15 Å) and two longer (3.25 Å) Pr–S bond lengths. All Pr–O bond lengths are 2.39 Å. There are one shorter (2.45 Å) and one longer (2.54 Å) Pr–F bond lengths. In the sixth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (3.01 Å) and two longer (3.07 Å) Pr–S bond lengths. The Pr–O bond length is 2.41 Å. There are a spread of Pr–F bond distances ranging from 2.37–2.61 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Pr–S bond lengths are 3.00 Å. There are a spread of Pr–F bond distances ranging from 2.40–2.50 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Pr–S bond lengths are 2.98 Å. There are a spread of Pr–F bond distances ranging from 2.42–2.53 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Pr–S bond lengths are 3.01 Å. The Pr–O bond length is 2.37 Å. There are a spread of Pr–F bond distances ranging from 2.46–2.52 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Pr–S bond lengths are 3.03 Å. The Pr–O bond length is 2.40 Å. There are a spread of Pr–F bond distances ranging from 2.45–2.56 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Pr–S bond lengths are 2.98 Å. The Pr–O bond length is 2.40 Å. There are a spread of Pr–F bond distances ranging from 2.48–2.50 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Pr–S bond lengths are 2.99 Å. The Pr–O bond length is 2.35 Å. There are a spread of Pr–F bond distances ranging from 2.48–2.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to six Pr3+, three O2-, and seven F1- atoms. There are two shorter (3.34 Å) and one longer (3.54 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.09–3.44 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Pr3+, two equivalent O2-, and eight F1- atoms. Both S–O bond lengths are 3.30 Å. There are a spread of S–F bond distances ranging from 3.10–3.49 Å. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+, three O2-, and seven F1- atoms. There are two shorter (3.27 Å) and one longer (3.38 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.07–3.41 Å. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to six Pr3+, four O2-, and six F1- atoms. There are a spread of S–O bond distances ranging from 3.28–3.50 Å. There are a spread of S–F bond distances ranging from 3.13–3.42 Å. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to six Pr3+, two O2-, and eight F1- atoms. There are one shorter (3.40 Å) and one longer (3.43 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.15–3.24 Å. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+, two O2-, and eight F1- atoms. There are one shorter (3.35 Å) and one longer (3.41 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.17–3.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ and four S2- atoms to form OPr4S4 tetrahedra that share corners with four OPr4S4 tetrahedra, corners with seven FPr4S4 tetrahedra, an edgeedge with one FPr4S3 tetrahedra, edges with two equivalent OPr4S4 tetrahedra, faces with two equivalent OPr4S4 tetrahedra, and faces with three FPr4S3 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ and four S2- atoms to form OPr4S4 tetrahedra that share corners with four OPr4S4 tetrahedra, corners with seven FPr4S3 tetrahedra, an edgeedge with one FPr4S3 tetrahedra, edges with two equivalent OPr4S4 tetrahedra, and faces with five FPr4S4 tetrahedra. In the third O2- site, O2- is bonded to four Pr3+ and four S2- atoms to form OPr4S4 tetrahedra that share corners with four OPr4S4 tetrahedra, corners with seven FPr4S3 tetrahedra, an edgeedge with one FPr4S3 tetrahedra, edges with two equivalent OPr4S4 tetrahedra, and faces with five FPr4S3 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr3+ and four S2- atoms to form distorted OPr4S4 tetrahedra that share corners with two OPr4S4 tetrahedra, corners with nine FPr4S3 tetrahedra, an edgeedge with one FPr4S3 tetrahedra, edges with two equivalent OPr4S4 tetrahedra, faces with two equivalent OPr4S4 tetrahedra, and faces with three FPr4S3 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pr3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form distorted FPr4S3 tetrahedra that share corners with two equivalent FPr4S4 tetrahedra, corners with three OPr4S4 tetrahedra, edges with seven FPr4S3 tetrahedra, a faceface with one FPr4S4 tetrahedra, and faces with two equivalent OPr4S4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form distorted FPr4S3 tetrahedra that share corners with two equivalent OPr4S4 tetrahedra, corners with three FPr4S4 tetrahedra, an edgeedge with one OPr4S4 tetrahedra, edges with six FPr4S3 tetrahedra, a faceface with one FPr4S4 tetrahedra, and faces with two equivalent OPr4S4 tetrahedra. In the ninth F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form FPr4S3 tetrahedra that share a cornercorner with one FPr4S4 tetrahedra, corners with four OPr4S4 tetrahedra, edges with seven FPr4S3 tetrahedra, and faces with three OPr4S4 tetrahedra. In the tenth F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form FPr4S3 tetrahedra that share corners with two equivalent FPr4S4 tetrahedra, corners with three OPr4S4 tetrahedra, an edgeedge with one OPr4S4 tetrahedra, edges with six FPr4S3 tetrahedra, a faceface with one OPr4S4 tetrahedra, and faces with two equivalent FPr4S4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form distorted FPr4S3 tetrahedra that share corners with two equivalent FPr4S4 tetrahedra, corners with three OPr4S4 tetrahedra, an edgeedge with one OPr4S4 tetrahedra, edges with six FPr4S3 tetrahedra, and faces with three OPr4S4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pr3+ and three S2- atoms to form distorted FPr4S3 tetrahedra that share corners with five OPr4S4 tetrahedra, an edgeedge with one OPr4S4 tetrahedra, edges with six FPr4S3 tetrahedra, a faceface with one OPr4S4 tetrahedra, and faces with two equivalent FPr4S4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to three Pr3+ and six S2- atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pr3+ and six S2- atoms. In the fifteenth F1- site, F1- is bonded to four Pr3+ and four S2- atoms to form FPr4S4 tetrahedra that share corners with five OPr4S4 tetrahedra, corners with six FPr4S4 tetrahedra, edges with three FPr4S4 tetrahedra, faces with two equivalent OPr4S4 tetrahedra, and faces with three FPr4S3 tetrahedra. In the sixteenth F1- site, F1- is bonded to four Pr3+ and four S2- atoms to form FPr4S4 tetrahedra that share corners with five OPr4S4 tetrahedra, corners with six FPr4S3 tetrahedra, edges with three FPr4S4 tetrahedra, faces with two equivalent OPr4S4 tetrahedra, and faces with three FPr4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaMg30O32 by Materials Project

SrCaMg30O32 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°. There are four shorter (2.32 Å) and two longer (2.33 Å) Sr–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 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 (2.24 Å) and two longer (2.27 Å) Ca–O bond lengths. 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 CaO6 octahedra, corners with two equivalent MgO6 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 2.00–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CaO6 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 (2.05 Å) and four longer (2.17 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 2.11–2.15 Å. In the fourth 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 (2.19 Å) Mg–O bond lengths. 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 CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 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 octahedral tilt angles are 1°. All Mg–O bond lengths are 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 CaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 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 SrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form OCaMg5 octahedra that share corners with six OCaMg5 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 OCaMg5 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 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 0–4°. 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 OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.15 Å) and two longer (2.19 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.00 Å. In the eighth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.21 Å. In the ninth 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 0–1°. In the tenth 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 eleventh O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.08 Å) and two longer (2.19 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.08–2.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr3Cu3C2 by Materials Project

Ta6Cr3Cu3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four Cr, two equivalent Cu, and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.95 Å) Ta–Cr bond lengths. Both Ta–Cu bond lengths are 2.74 Å. Both Ta–C bond lengths are 2.21 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Cu, and two equivalent C atoms. Both Ta–Cr bond lengths are 3.00 Å. There are two shorter (2.77 Å) and two longer (2.90 Å) Ta–Cu bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three Cr, three Cu, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.86–2.94 Å. There are a spread of Ta–Cu bond distances ranging from 2.75–2.92 Å. There are one shorter (2.17 Å) and one longer (2.19 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Cr, four Cu, and two equivalent C atoms. Both Ta–Cr bond lengths are 3.01 Å. There are two shorter (2.74 Å) and two longer (2.92 Å) Ta–Cu bond lengths. Both Ta–C bond lengths are 2.18 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Cr, two equivalent Cu, and two equivalent C atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Ta–Cr bond lengths. Both Ta–Cu bond lengths are 2.92 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three Cr, three Cu, and two C atoms. There are a spread of Ta–Cr bond distances ranging from 2.83–2.97 Å. There are a spread of Ta–Cu bond distances ranging from 2.75–2.94 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, one Cr, and five Cu atoms to form distorted CrTa6CrCu5 cuboctahedra that share corners with three equivalent CrTa6Cr4Cu2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight CrTa6CrCu5 cuboctahedra. The Cr–Cr bond length is 2.37 Å. There are a spread of Cr–Cu bond distances ranging from 2.47–2.53 Å. In the second Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Cu atoms to form distorted CrTa6Cr2Cu4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight CrTa6CrCu5 cuboctahedra. Both Cr–Cr bond lengths are 2.34 Å. There are a spread of Cr–Cu bond distances ranging from 2.48–2.58 Å. In the third Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Cu atoms to form CrTa6Cr4Cu2 cuboctahedra that share corners with four CrTa6CrCu5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five CrTa6CrCu5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. The Cr–Cr bond length is 2.50 Å. Both Cr–Cu bond lengths are 2.57 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, five Cr, and one Cu atom. The Cu–Cu bond length is 2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Cu atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Ta, three Cr, and three Cu atoms. The Cu–Cu bond length is 2.63 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent CrTa6Cr4Cu2 cuboctahedra, corners with six CTa6 octahedra, edges with six CrTa6CrCu5 cuboctahedra, and a faceface with one CrTa6Cr4Cu2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–44°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six CrTa6CrCu5 cuboctahedra, and faces with two equivalent CrTa6Cr4Cu2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ba7Ti10(O9F)3 by Materials Project

K3Ba7Ti10(O9F)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with eight TiO5F octahedra. There are four shorter (2.87 Å) and four longer (2.89 Å) K–O bond lengths. All K–F bond lengths are 2.82 Å. In the second K1+ site, K1+ is bonded to eight O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight KO8F4 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five KO8F4 cuboctahedra, and faces with eight TiO5F octahedra. There are four shorter (2.84 Å) and four longer (2.91 Å) K–O bond lengths. All K–F bond lengths are 2.82 Å. In the third K1+ site, K1+ is bonded to eight O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight KO8F4 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five KO8F4 cuboctahedra, and faces with eight TiO4F2 octahedra. There are four shorter (2.83 Å) and four longer (2.92 Å) K–O bond lengths. All K–F bond lengths are 2.82 Å. There are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one KO8F4 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.86 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.86 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.86 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one KO8F4 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight KO8F4 cuboctahedra, faces with two KO8F4 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight TiO5F octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.84 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 2.00–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixth Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO5F octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.95 Å) and four longer (2.00 Å) Ti–O bond length. The Ti–F bond length is 2.14 Å. In the seventh Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO5F octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.96 Å) and four longer (2.00 Å) Ti–O bond length. The Ti–F bond length is 2.13 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO5F octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.96 Å) and four longer (2.00 Å) Ti–O bond length. The Ti–F bond length is 2.12 Å. In the ninth Ti4+ site, Ti4+ is bonded to four equivalent O2- and two F1- atoms to form TiO4F2 octahedra that share corners with six TiO5F octahedra and faces with eight KO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.00 Å. Both Ti–F bond lengths are 2.05 Å. In the tenth Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO4F2 octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is one shorter (1.95 Å) and four longer (2.00 Å) Ti–O bond length. The Ti–F bond length is 2.15 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing FK4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Ti4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6V3Co3C2 by Materials Project

Ta6V3Co3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four V, two equivalent Co, and two equivalent C atoms. There are two shorter (2.93 Å) and two longer (2.95 Å) Ta–V bond lengths. Both Ta–Co bond lengths are 2.79 Å. Both Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Co, and two equivalent C atoms. Both Ta–V bond lengths are 2.91 Å. There are two shorter (2.81 Å) and two longer (2.93 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.16 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three V, three Co, and two C atoms. There are a spread of Ta–V bond distances ranging from 2.92–2.95 Å. There are a spread of Ta–Co bond distances ranging from 2.79–2.95 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Co, and two equivalent C atoms. Both Ta–V bond lengths are 2.91 Å. There are two shorter (2.79 Å) and two longer (2.96 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.16 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four V, two equivalent Co, and two equivalent C atoms. There are two shorter (2.78 Å) and two longer (2.96 Å) Ta–V bond lengths. Both Ta–Co bond lengths are 2.92 Å. Both Ta–C bond lengths are 2.19 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to three V, three Co, and two C atoms. There are a spread of Ta–V bond distances ranging from 2.77–2.94 Å. There are a spread of Ta–Co bond distances ranging from 2.79–2.95 Å. Both Ta–C bond lengths are 2.17 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Ta, one V, and five Co atoms to form distorted VTa6VCo5 cuboctahedra that share corners with three equivalent VTa6V4Co2 cuboctahedra, edges with six CTa6 octahedra, and faces with eight VTa6VCo5 cuboctahedra. The V–V bond length is 2.52 Å. There are a spread of V–Co bond distances ranging from 2.41–2.48 Å. In the second V site, V is bonded to six Ta, two equivalent V, and four Co atoms to form distorted VTa6V2Co4 cuboctahedra that share edges with six CTa6 octahedra and faces with eight VTa6VCo5 cuboctahedra. Both V–V bond lengths are 2.54 Å. There are a spread of V–Co bond distances ranging from 2.40–2.53 Å. In the third V site, V is bonded to six Ta, four V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with four VTa6VCo5 cuboctahedra, corners with three equivalent CTa6 octahedra, faces with five VTa6VCo5 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The V–V bond length is 2.62 Å. Both V–Co bond lengths are 2.61 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, five V, and one Co atom. The Co–Co bond length is 2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ta, three V, and three Co atoms. All Co–Co bond lengths are 2.56 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, three V, and three Co atoms. The Co–Co bond length is 2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent VTa6V4Co2 cuboctahedra, corners with six CTa6 octahedra, edges with six VTa6VCo5 cuboctahedra, and a faceface with one VTa6V4Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with six CTa6 octahedra, edges with six VTa6VCo5 cuboctahedra, and faces with two equivalent VTa6V4Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYMg6 by Materials Project

Mg6LaY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent La, and three equivalent Y atoms. All Mg–La bond lengths are 3.72 Å. All Mg–Y bond lengths are 3.69 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Al2Mo)2 by Materials Project

YbMo2Al4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to twelve Al atoms. There are four shorter (2.91 Å) and eight longer (3.26 Å) Yb–Al bond lengths. Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Al atoms. Both Mo–Mo bond lengths are 2.67 Å. All Mo–Al bond lengths are 2.79 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three equivalent Yb, four equivalent Mo, and four Al atoms. There are two shorter (2.65 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to three equivalent Yb, four equivalent Mo, and four Al atoms. There are one shorter (2.65 Å) and two longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to three equivalent Yb, four equivalent Mo, and four Al atoms. There are one shorter (2.65 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to three equivalent Yb, four equivalent Mo, and four Al atoms. There are two shorter (2.65 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to three equivalent Yb, four equivalent Mo, and four Al atoms. The Al–Al bond length is 2.65 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to three equivalent Yb, four equivalent Mo, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UI4O15 by Materials Project

Na2UO15I4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 2.64–2.72 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are two shorter (2.30 Å) and four longer (2.39 Å) Na–O bond lengths. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one U, one O, and one I atom. The O–O bond length is 1.87 Å. The O–I bond length is 1.96 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two I atoms. There are one shorter (1.81 Å) and one longer (2.64 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two I atoms. There are one shorter (1.84 Å) and one longer (2.52 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted single-bond geometry to one U and two equivalent O atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one U atom. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗