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At least 343 records · Page 19
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DOE OSTI2020

Materials Data on Sc15C19 by Materials Project

Sc15C19 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.93+ sites. In the first Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.41 Å) Sc–C bond lengths. In the second Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.40–2.53 Å. In the third Sc+2.93+ site, Sc+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Sc–C bond distances ranging from 2.15–2.62 Å. In the fourth Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–C bond distances ranging from 2.32–2.45 Å. There are five inequivalent C+2.32- sites. In the first C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with ten CSc6 octahedra and edges with eight CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. In the second C+2.32- site, C+2.32- is bonded to five Sc+2.93+ and one C+2.32- atom to form a mixture of distorted edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.34 Å. In the third C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to four equivalent Sc+2.93+ and two equivalent C+2.32- atoms. In the fourth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with six CSc6 octahedra and edges with twelve CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr7Sc5Si6(PO6)12 by Materials Project

Na17Sc5Zr7Si6(PO6)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.73 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the third 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 2.44–2.78 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.72 Å. In the fifth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.69 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–3.00 Å. In the seventh 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 2.42–2.78 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the ninth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.69 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.52 Å) and two longer (2.67 Å) Na–O bond lengths. In the eleventh 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 2.52–2.78 Å. In the twelfth 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 2.47–2.77 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.94 Å. In the fourteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.68 Å. In the fifteenth 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 2.47–2.71 Å. In the sixteenth 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 2.48–2.75 Å. In the seventeenth 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 2.51–2.77 Å. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.93–2.30 Å. In the second Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.29 Å. In the third Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.28 Å. In the fourth Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.26 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.24 Å. There are seven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.24 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.27 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.24 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. All P–O bond lengths are 1.55 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc16O15 by Materials Project

Sc16O15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with three equivalent ScO6 octahedra, corners with six equivalent ScO5 square pyramids, edges with six ScO6 octahedra, and edges with two equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.23–2.25 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with nine equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.24 Å) and three longer (2.25 Å) Sc–O bond lengths. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two equivalent ScO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.25 Å) Sc–O bond lengths. In the fourth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six ScO6 octahedra, edges with nine equivalent ScO6 octahedra, and edges with three equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.24 Å) and three longer (2.25 Å) Sc–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to six equivalent Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ga10 by Materials Project

Sc11Ga10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to nine Ga atoms. There are a spread of Sc–Ga bond distances ranging from 3.06–3.44 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.72–3.22 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–2.98 Å. In the fourth Sc site, Sc is bonded to seven Ga atoms to form a mixture of distorted face, edge, and corner-sharing ScGa7 pentagonal bipyramids. There are a spread of Sc–Ga bond distances ranging from 2.82–3.11 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to eight Sc and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Sc and four Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to eight Sc and one Ga atom. The Ga–Ga bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc25InIr7 by Materials Project

Sc25Ir7In crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.71 Å. In the second Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.76 Å) and one longer (2.98 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing ScIr4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.94 Å) Sc–Ir bond lengths. In the fourth Sc site, Sc is bonded in a 1-coordinate geometry to three equivalent Ir and one In atom. There are a spread of Sc–Ir bond distances ranging from 2.69–3.21 Å. The Sc–In bond length is 3.25 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to ten Sc atoms. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the third Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Nb3(B2Ru5)2 by Materials Project

Sc3Nb3(Ru5B2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.85–2.98 Å. There are one shorter (2.73 Å) and two longer (2.87 Å) Sc–B bond lengths. In the second Sc site, Sc is bonded in a 9-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.81–3.05 Å. There are a spread of Sc–B bond distances ranging from 2.73–2.86 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are a spread of Nb–Ru bond distances ranging from 2.77–2.92 Å. There are one shorter (2.76 Å) and two longer (2.87 Å) Nb–B bond lengths. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four B atoms. There are two shorter (2.21 Å) and two longer (2.25 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Nb, and four equivalent B atoms. All Ru–B bond lengths are 2.24 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.23 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Sc, two equivalent Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Sc, two equivalent Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to two Sc, one Nb, and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcSc3 by Materials Project

AcSc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve Sc atoms to form AcSc12 cuboctahedra that share corners with six equivalent AcSc12 cuboctahedra, corners with twelve ScAc4Sc8 cuboctahedra, edges with eighteen ScAc4Sc8 cuboctahedra, faces with eight equivalent AcSc12 cuboctahedra, and faces with twelve ScAc4Sc8 cuboctahedra. All Ac–Sc bond lengths are 3.49 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Ac and eight Sc atoms to form distorted ScAc4Sc8 cuboctahedra that share corners with four equivalent AcSc12 cuboctahedra, corners with fourteen ScAc4Sc8 cuboctahedra, edges with six equivalent AcSc12 cuboctahedra, edges with twelve ScAc4Sc8 cuboctahedra, faces with four equivalent AcSc12 cuboctahedra, and faces with sixteen ScAc4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.33–3.64 Å. In the second Sc site, Sc is bonded to four equivalent Ac and eight Sc atoms to form distorted ScAc4Sc8 cuboctahedra that share corners with four equivalent AcSc12 cuboctahedra, corners with fourteen ScAc4Sc8 cuboctahedra, edges with six equivalent AcSc12 cuboctahedra, edges with twelve ScAc4Sc8 cuboctahedra, faces with four equivalent AcSc12 cuboctahedra, and faces with sixteen ScAc4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.33–3.64 Å. In the third Sc site, Sc is bonded to four equivalent Ac and eight Sc atoms to form distorted ScAc4Sc8 cuboctahedra that share corners with four equivalent AcSc12 cuboctahedra, corners with fourteen ScAc4Sc8 cuboctahedra, edges with six equivalent AcSc12 cuboctahedra, edges with twelve ScAc4Sc8 cuboctahedra, faces with four equivalent AcSc12 cuboctahedra, and faces with sixteen ScAc4Sc8 cuboctahedra. Both Sc–Sc bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ge10 by Materials Project

Sc11Ge10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.73–3.11 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.62–3.22 Å. In the third Sc site, Sc is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Sc–Ge bond distances ranging from 3.05–3.46 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.74–2.92 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Sc atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to seven Sc and four Ge atoms. There are two shorter (2.60 Å) and two longer (2.99 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to eight Sc and two Ge atoms. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4FeCl5 by Materials Project

Sc4FeCl5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Fe and three Cl atoms to form a mixture of distorted corner and edge-sharing ScFe3Cl3 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.57 Å) and one longer (2.59 Å) Sc–Fe bond lengths. There are one shorter (2.69 Å) and two longer (2.82 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Cl atoms. The Sc–Fe bond length is 2.44 Å. There are a spread of Sc–Cl bond distances ranging from 2.59–2.99 Å. In the third Sc site, Sc is bonded to one Fe and five Cl atoms to form a mixture of distorted corner and edge-sharing ScFeCl5 octahedra. The corner-sharing octahedral tilt angles are 16°. The Sc–Fe bond length is 2.47 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.89 Å. Fe is bonded to six Sc atoms to form distorted edge-sharing FeSc6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSc3Si8 by Materials Project

Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.95 Å. In the third Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, four equivalent Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4FeBr5 by Materials Project

Sc4FeBr5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Fe and three Br atoms to form edge-sharing ScFe3Br3 octahedra. There are two shorter (2.58 Å) and one longer (2.61 Å) Sc–Fe bond lengths. There are one shorter (2.83 Å) and two longer (2.95 Å) Sc–Br bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Br atoms. The Sc–Fe bond length is 2.44 Å. There are a spread of Sc–Br bond distances ranging from 2.74–3.26 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Br atoms. The Sc–Fe bond length is 2.47 Å. There are a spread of Sc–Br bond distances ranging from 2.75–3.19 Å. Fe is bonded to six Sc atoms to form distorted edge-sharing FeSc6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2VO5 by Materials Project

Sc2VO5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.29 Å) Sc–O bond lengths. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.66 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.49 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.85–2.22 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All V–O bond lengths are 1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc+2.50+ atoms to form distorted OSc4 tetrahedra that share corners with nine OSc4 tetrahedra, corners with two equivalent OSc2V2 trigonal pyramids, and an edgeedge with one OSc3V tetrahedra. In the second O2- site, O2- is bonded to three Sc+2.50+ and one V5+ atom to form distorted OSc3V tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc2V2 trigonal pyramid, and edges with five OSc4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sc+2.50+ and two equivalent V5+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sc+2.50+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sc+2.50+ atoms to form OSc4 tetrahedra that share corners with eight OSc4 tetrahedra and edges with four equivalent OSc3V tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc+2.50+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sc+2.50+ and two V5+ atoms. In the eighth O2- site, O2- is bonded to two Sc+2.50+ and two equivalent V5+ atoms to form distorted OSc2V2 tetrahedra that share corners with seven OSc4 tetrahedra, corners with two equivalent OSc2V2 trigonal pyramids, and edges with three equivalent OSc3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7CI12 by Materials Project

Sc7CI12 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of three Sc7CI12 ribbons oriented in the (0, 0, 1) direction. there are three inequivalent Sc+2.29+ sites. In the first Sc+2.29+ site, Sc+2.29+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Sc–C bond length is 2.30 Å. There are a spread of Sc–I bond distances ranging from 2.93–2.97 Å. In the second Sc+2.29+ site, Sc+2.29+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Sc–C bond length is 2.29 Å. There are a spread of Sc–I bond distances ranging from 2.88–2.98 Å. In the third Sc+2.29+ site, Sc+2.29+ is bonded in an octahedral geometry to six I1- atoms. There are three shorter (2.87 Å) and three longer (3.01 Å) Sc–I bond lengths. C4- is bonded in an octahedral geometry to six Sc+2.29+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Sc+2.29+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Sc+2.29+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5CCl8 by Materials Project

Sc5CCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Sc–C bond length is 2.22 Å. There are four shorter (2.55 Å) and one longer (2.99 Å) Sc–Cl bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to two equivalent C4- and four Cl1- atoms to form ScC2Cl4 octahedra that share corners with four ScC2Cl4 octahedra and edges with seven ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Sc–C bond lengths are 2.34 Å. There are two shorter (2.60 Å) and two longer (2.71 Å) Sc–Cl bond lengths. In the third Sc+2.40+ site, Sc+2.40+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScCCl5 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are four shorter (2.54 Å) and two longer (2.58 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.40+ atoms to form edge-sharing CSc6 octahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.40+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.40+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.40+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5NCl8 by Materials Project

Sc5NCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.20+ sites. In the first Sc+2.20+ site, Sc+2.20+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Sc–N bond length is 2.17 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–3.01 Å. In the second Sc+2.20+ site, Sc+2.20+ is bonded to two equivalent N3- and four Cl1- atoms to form ScN2Cl4 octahedra that share corners with four ScN2Cl4 octahedra and edges with seven ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Sc–N bond lengths are 2.30 Å. There are a spread of Sc–Cl bond distances ranging from 2.57–2.70 Å. In the third Sc+2.20+ site, Sc+2.20+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScNCl5 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are four shorter (2.54 Å) and two longer (2.58 Å) Sc–Cl bond lengths. N3- is bonded to six Sc+2.20+ atoms to form edge-sharing NSc6 octahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.20+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7CBr12 by Materials Project

Sc7CBr12 is Calaverite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sc+2.29+ sites. In the first Sc+2.29+ site, Sc+2.29+ is bonded to six Br1- atoms to form edge-sharing ScBr6 octahedra. There are three shorter (2.66 Å) and three longer (2.78 Å) Sc–Br bond lengths. In the second Sc+2.29+ site, Sc+2.29+ is bonded to one C4- and five Br1- atoms to form distorted ScCBr5 octahedra that share corners with three ScCBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The Sc–C bond length is 2.28 Å. There are a spread of Sc–Br bond distances ranging from 2.67–3.14 Å. In the third Sc+2.29+ site, Sc+2.29+ is bonded to one C4- and five Br1- atoms to form distorted ScCBr5 octahedra that share corners with three ScCBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The Sc–C bond length is 2.29 Å. There are a spread of Sc–Br bond distances ranging from 2.72–3.16 Å. C4- is bonded in an octahedral geometry to six Sc+2.29+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Sc+2.29+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6N2O5 by Materials Project

Sc6N2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of corner and edge-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.16 Å) and one longer (2.29 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.17–2.22 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to one N3- and five O2- atoms to form a mixture of corner and edge-sharing ScNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Sc–N bond length is 2.21 Å. There are a spread of Sc–O bond distances ranging from 2.17–2.26 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of corner and edge-sharing ScN3O3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.21 Å) and one longer (2.23 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.18–2.28 Å. N3- is bonded to six Sc+2.67+ atoms to form NSc6 octahedra that share corners with two equivalent NSc6 octahedra, corners with three OSc5 square pyramids, edges with three equivalent NSc6 octahedra, and edges with eight OSc5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with five OSc5 square pyramids, edges with five equivalent NSc6 octahedra, and edges with three OSc5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a square co-planar geometry to four Sc+2.67+ atoms. In the third O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share corners with two equivalent NSc6 octahedra, corners with five OSc5 square pyramids, edges with three equivalent NSc6 octahedra, and edges with four OSc5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Sc3(SiO3)8 by Materials Project

Mg4Sc3(SiO3)8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three ScO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.36 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.42 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.42 Å. There are three inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 1.99–2.43 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.13–2.19 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two ScO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three ScO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra, corners with three MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two Sc+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc+2.67+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Sc+2.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Sc+2.67+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one Sc+2.67+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one Sc+2.67+, and one Si4+ atom.

36 MATERIALS SCIENCE↗