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DOE OSTI2020

Materials Data on ScAg4 by Materials Project

ScAg4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sc is bonded to twelve Ag atoms to form ScAg12 cuboctahedra that share corners with twelve AgSc3Ag9 cuboctahedra, edges with eight equivalent ScAg12 cuboctahedra, edges with sixteen AgSc3Ag9 cuboctahedra, faces with two equivalent ScAg12 cuboctahedra, and faces with sixteen AgSc3Ag9 cuboctahedra. There are eight shorter (2.95 Å) and four longer (2.99 Å) Sc–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Sc and nine Ag atoms to form distorted AgSc3Ag9 cuboctahedra that share corners with three equivalent ScAg12 cuboctahedra, corners with nine equivalent AgSc3Ag9 cuboctahedra, edges with four equivalent ScAg12 cuboctahedra, edges with twenty AgSc3Ag9 cuboctahedra, faces with four equivalent ScAg12 cuboctahedra, and faces with fourteen AgSc3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.95–2.99 Å. In the second Ag site, Ag is bonded to three equivalent Sc and nine Ag atoms to form distorted AgSc3Ag9 cuboctahedra that share corners with three equivalent ScAg12 cuboctahedra, corners with nine AgSc3Ag9 cuboctahedra, edges with four equivalent ScAg12 cuboctahedra, edges with twenty AgSc3Ag9 cuboctahedra, faces with four equivalent ScAg12 cuboctahedra, and faces with fourteen AgSc3Ag9 cuboctahedra. The Ag–Ag bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH6N2Cl3 by Materials Project

ScN2H6Cl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Cl3 clusters. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.27 Å. There are a spread of Sc–Cl bond distances ranging from 2.43–2.59 Å. In the second Sc3+ site, Sc3+ is bonded to three N3- and three Cl1- atoms to form edge-sharing ScN3Cl3 octahedra. There are one shorter (2.29 Å) and two longer (2.30 Å) Sc–N bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.38–2.55 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSc3AgS6 by Materials Project

BaSc3AgS6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.61 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, a cornercorner with one AgS4 trigonal pyramid, and edges with six ScS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, edges with six ScS6 octahedra, an edgeedge with one AgS4 trigonal pyramid, and a faceface with one AgS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sc–S bond distances ranging from 2.57–2.65 Å. In the third Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, a cornercorner with one AgS4 trigonal pyramid, edges with six ScS6 octahedra, and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.57–2.62 Å. In the fourth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, a cornercorner with one AgS4 trigonal pyramid, edges with six ScS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sc–S bond distances ranging from 2.55–2.66 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with eight ScS6 octahedra, an edgeedge with one ScS6 octahedra, and a faceface with one ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–52°. There are a spread of Ag–S bond distances ranging from 2.61–2.83 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with five ScS6 octahedra and edges with three ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. There are a spread of Ag–S bond distances ranging from 2.45–2.86 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and four Sc3+ atoms to form distorted SBaSc4 trigonal bipyramids that share a cornercorner with one SBa2Sc3Ag octahedra, corners with six SBaSc4 trigonal bipyramids, an edgeedge with one SBa2Sc3Ag octahedra, and edges with five SBaSc4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Sc3+, and one Ag1+ atom. In the third S2- site, S2- is bonded to two equivalent Ba2+, three Sc3+, and one Ag1+ atom to form a mixture of distorted corner and edge-sharing SBa2Sc3Ag octahedra. In the fourth S2- site, S2- is bonded to two equivalent Ba2+, two Sc3+, and one Ag1+ atom to form SBa2Sc2Ag trigonal bipyramids that share a cornercorner with one SBa2Sc3Ag octahedra, corners with seven SBaSc4 trigonal bipyramids, an edgeedge with one SBa2Sc3Ag octahedra, and edges with five SBaSc4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 74°. In the fifth S2- site, S2- is bonded to one Ba2+, three Sc3+, and one Ag1+ atom to form SBaSc3Ag trigonal bipyramids that share corners with two equivalent SBa2Sc3Ag octahedra, corners with six SBaSc4 trigonal bipyramids, an edgeedge with one SBa2Sc3Ag octahedra, and edges with four SBaSc4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–32°. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the seventh S2- site, S2- is bonded to one Ba2+, three Sc3+, and one Ag1+ atom to form distorted SBaSc3Ag trigonal bipyramids that share corners with six SBaSc4 trigonal bipyramids, an edgeedge with one SBa2Sc3Ag octahedra, and edges with five SBaSc4 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sc3+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScIO by Materials Project

ScOI crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ScOI sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to four O2- and three I1- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Sc–O bond lengths. There are one shorter (2.91 Å) and two longer (3.29 Å) Sc–I bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. There are one shorter (2.93 Å) and two longer (3.27 Å) Sc–I bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.34 Å. In the second O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four Sc3+ and two O2- atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sc2(PO4)3 by Materials Project

Na4Sc2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. Sc+2.50+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sc+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Si7Ni12 by Materials Project

Sc4Ni12Si7 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.88 Å. In the second Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.26 Å. In the third Sc2+ site, Sc2+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share an edgeedge with one ScSi6 pentagonal pyramid, edges with four equivalent NiSi4 tetrahedra, and faces with two equivalent NiSi4 tetrahedra. There are four shorter (2.67 Å) and two longer (2.97 Å) Sc–Si bond lengths. In the fourth Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–2.95 Å. There are eight inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.62 Å. In the second Ni+1.67+ site, Ni+1.67+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are one shorter (2.24 Å) and three longer (2.36 Å) Ni–Si bond lengths. In the third Ni+1.67+ site, Ni+1.67+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are one shorter (2.18 Å) and two longer (2.37 Å) Ni–Si bond lengths. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with four equivalent NiSi4 tetrahedra, an edgeedge with one NiSi4 tetrahedra, and faces with two equivalent ScSi6 pentagonal pyramids. There are two shorter (2.36 Å) and two longer (2.41 Å) Ni–Si bond lengths. In the fifth Ni+1.67+ site, Ni+1.67+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are one shorter (2.34 Å) and two longer (2.37 Å) Ni–Si bond lengths. In the sixth Ni+1.67+ site, Ni+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Ni–Si bond lengths. In the seventh Ni+1.67+ site, Ni+1.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.47 Å. In the eighth Ni+1.67+ site, Ni+1.67+ is bonded to four Si4- atoms to form distorted NiSi4 tetrahedra that share corners with three NiSi4 tetrahedra, an edgeedge with one ScSi6 pentagonal pyramid, and an edgeedge with one NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.33–2.53 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a cuboctahedral geometry to four equivalent Sc2+ and eight Ni+1.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc2+ and six Ni+1.67+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Sc2+ and eight Ni+1.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 12-coordinate geometry to four Sc2+, seven Ni+1.67+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Sc2+ and eight Ni+1.67+ atoms. In the sixth Si4- site, Si4- is bonded in a 12-coordinate geometry to four Sc2+, six Ni+1.67+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScRu2 by Materials Project

ScRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Sc–Ru bond distances ranging from 3.02–3.10 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Sc and six equivalent Ru atoms to form a mixture of edge, face, and corner-sharing RuSc6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.65 Å. In the second Ru site, Ru is bonded to six equivalent Sc and six Ru atoms to form a mixture of edge, face, and corner-sharing RuSc6Ru6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.66 Å) Ru–Ru bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Si11Ni18 by Materials Project

Sc6Ni18Si11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.89 Å. In the second Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.26 Å. In the third Sc2+ site, Sc2+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share an edgeedge with one ScSi6 pentagonal pyramid, edges with four equivalent NiSi4 tetrahedra, and faces with two equivalent NiSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.66–2.98 Å. In the fourth Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.95 Å. There are eight inequivalent Ni+1.78+ sites. In the first Ni+1.78+ site, Ni+1.78+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.61 Å. In the second Ni+1.78+ site, Ni+1.78+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.24–2.37 Å. In the third Ni+1.78+ site, Ni+1.78+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are one shorter (2.18 Å) and two longer (2.38 Å) Ni–Si bond lengths. In the fourth Ni+1.78+ site, Ni+1.78+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with four equivalent NiSi4 tetrahedra, an edgeedge with one NiSi4 tetrahedra, and faces with two equivalent ScSi6 pentagonal pyramids. There are two shorter (2.36 Å) and two longer (2.41 Å) Ni–Si bond lengths. In the fifth Ni+1.78+ site, Ni+1.78+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.35–2.55 Å. In the sixth Ni+1.78+ site, Ni+1.78+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.29–2.56 Å. In the seventh Ni+1.78+ site, Ni+1.78+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.48 Å. In the eighth Ni+1.78+ site, Ni+1.78+ is bonded to four Si4- atoms to form distorted NiSi4 tetrahedra that share corners with seven NiSi4 tetrahedra, an edgeedge with one ScSi6 pentagonal pyramid, and an edgeedge with one NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.33–2.52 Å. There are seven inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a cuboctahedral geometry to four equivalent Sc2+ and eight Ni+1.78+ atoms. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ni+1.78+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc2+ and six Ni+1.78+ atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Sc2+ and eight Ni+1.78+ atoms. In the fifth Si4- site, Si4- is bonded in a 12-coordinate geometry to four Sc2+, seven Ni+1.78+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the sixth Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Sc2+ and eight Ni+1.78+ atoms. In the seventh Si4- site, Si4- is bonded in a 12-coordinate geometry to four Sc2+, six Ni+1.78+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScNi5 by Materials Project

ScNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.73 Å) and twelve longer (3.08 Å) Sc–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sc and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiSc4Ni8 cuboctahedra. There are four shorter (2.36 Å) and four longer (2.40 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Sc and nine Ni atoms to form distorted NiSc3Ni9 cuboctahedra that share corners with twenty-one NiSc4Ni8 cuboctahedra, edges with six equivalent NiSc3Ni9 cuboctahedra, and faces with twenty-three NiSc4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScIr3C by Materials Project

ScIr3C is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one methane molecule and one ScIr3 framework. In the ScIr3 framework, Sc is bonded to six Ir atoms to form corner-sharing ScIr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.34 Å) and two longer (2.35 Å) Sc–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to two equivalent Sc atoms. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScHO2 by Materials Project

ScOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.26 Å. There are a spread of Sc–O bond distances ranging from 2.00–2.20 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.25 Å. There are a spread of Sc–O bond distances ranging from 1.94–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two Sc3+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sc3+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2H10S3O17 by Materials Project

(Sc2H8S3O16)2H2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules, two water molecules, and one Sc2H8S3O16 framework. In the Sc2H8S3O16 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share corners with three SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.87–2.36 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted square co-planar geometry to four H1+ and four O2- atoms. There are two shorter (2.38 Å) and two longer (2.42 Å) Sc–H bond lengths. There are two shorter (1.97 Å) and two longer (2.07 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 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 (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sc3+ and one H1+ atom. The H–H bond length is 0.76 Å. In the eighth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Sc3+ and one H1+ atom. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO6 octahedra and a cornercorner with one ScO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO6 octahedra and a cornercorner with one ScO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sc3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sc3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Ti3O12 by Materials Project

Sc4Ti3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.57 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sc–O bond distances ranging from 2.08–2.41 Å. In the third Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sc–O bond distances ranging from 2.03–2.30 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.55 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two ScO7 pentagonal bipyramids and edges with two ScO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form distorted OSc3Ti trigonal pyramids that share corners with six OSc2Ti2 tetrahedra, edges with two OSc2Ti2 tetrahedra, and an edgeedge with one OSc3Ti trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 tetrahedra that share corners with six OSc3Ti tetrahedra and edges with three OSc2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 tetrahedra that share corners with three OSc3Ti tetrahedra, corners with three equivalent OSc3Ti trigonal pyramids, edges with two OSc2Ti2 tetrahedra, and an edgeedge with one OSc3Ti trigonal pyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form OSc3Ti tetrahedra that share corners with four OSc2Ti2 tetrahedra, corners with two equivalent OSc3Ti trigonal pyramids, edges with two OSc2Ti2 tetrahedra, and an edgeedge with one OSc3Ti trigonal pyramid. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form distorted OSc3Ti tetrahedra that share corners with five OSc2Ti2 tetrahedra, a cornercorner with one OSc3Ti trigonal pyramid, and edges with three OSc3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2S3 by Materials Project

Sc2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the third Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.56–2.66 Å. In the fourth Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sc–S bond distances ranging from 2.57–2.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsScAsO4F by Materials Project

CsScAsO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight O2- and two F1- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.73 Å. There are one shorter (3.04 Å) and one longer (3.64 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.94 Å) and one longer (2.98 Å) Cs–O bond lengths. The Cs–F bond length is 2.99 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to three O2- and two F1- atoms to form distorted ScO3F2 trigonal bipyramids that share a cornercorner with one ScO4F2 octahedra, a cornercorner with one AsO5 trigonal bipyramid, and an edgeedge with one ScO4F2 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 1.93–2.11 Å. There are one shorter (2.05 Å) and one longer (2.25 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to four O2- and two F1- atoms to form distorted ScO4F2 octahedra that share a cornercorner with one ScO3F2 trigonal bipyramid, corners with two equivalent AsO5 trigonal bipyramids, and an edgeedge with one ScO3F2 trigonal bipyramid. There are a spread of Sc–O bond distances ranging from 1.93–2.30 Å. There are one shorter (2.05 Å) and one longer (2.30 Å) Sc–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.91 Å. In the second As5+ site, As5+ is bonded to five O2- atoms to form distorted AsO5 trigonal bipyramids that share corners with two equivalent ScO4F2 octahedra and a cornercorner with one ScO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of As–O bond distances ranging from 1.67–2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two As5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Sc3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sc3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two Sc3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Sc3+, and two As5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScBiO3 by Materials Project

BiScO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.14 Å) and four longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.14 Å) and four longer (2.15 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.14 Å) and two longer (2.15 Å) Sc–O bond lengths. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.14 Å) and two longer (2.15 Å) Sc–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH6Br3N2 by Materials Project

ScN2H6Br3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Br3 clusters. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to three N3- and three Br1- atoms to form edge-sharing ScBr3N3 octahedra. There are two shorter (2.28 Å) and one longer (2.29 Å) Sc–N bond lengths. There are a spread of Sc–Br bond distances ranging from 2.56–2.73 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Br1- atoms to form edge-sharing ScBr5N octahedra. The Sc–N bond length is 2.26 Å. There are a spread of Sc–Br bond distances ranging from 2.61–2.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.64 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.63 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.50 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.59 Å. In the third Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the sixth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra.

36 MATERIALS SCIENCE↗