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Materials Data on SrMg2 by Materials Project

Mg2Sr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Sr and six Mg atoms. There are four shorter (3.73 Å) and two longer (3.92 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.54–3.96 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four equivalent Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗

Materials Data on SrCeMg14 by Materials Project

SrMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Ce atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with six equivalent SrCe2Mg10 cuboctahedra, edges with two equivalent CeSr2Mg10 cuboctahedra, faces with two equivalent MgMg10 cuboctahedra, and faces with two equivalent CeSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.27–3.45 Å. Both Sr–Ce bond lengths are 3.53 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent SrCe2Mg10 cuboctahedra, corners with four equivalent MgMg10 cuboctahedra, edges with two equivalent MgMg10 cuboctahedra, faces with two equivalent MgMg10 cuboctahedra, and faces with two equivalent CeSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the second Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with four equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent MgMg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, and faces with two equivalent MgMg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.39 Å. There are one shorter (3.25 Å) and one longer (3.36 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.56 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, nine Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.45 Å. The Mg–Ce bond length is 3.39 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and one Ce atom. The Mg–Ce bond length is 3.33 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Sr and nine Mg atoms. Ce is bonded to two equivalent Sr and ten Mg atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with six equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, and faces with two equivalent MgMg10 cuboctahedra.

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Materials Data on SrU2Cr2O22 by Materials Project

(SrU2Cr2O15)2(O2)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one SrU2Cr2O15 framework. In the SrU2Cr2O15 framework, Sr is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.92 Å) Cr–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, one U, and one Cr atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cr atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a distorted linear geometry to one Sr and one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sr and one U atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the tenth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom.

36 MATERIALS SCIENCE↗

Materials Data on SrMg6Ni by Materials Project

SrMg6Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ni atoms. There are a spread of Sr–Mg bond distances ranging from 3.28–3.61 Å. Both Sr–Ni bond lengths are 3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Sr, two equivalent Mg, and one Ni atom. Both Mg–Mg bond lengths are 2.99 Å. The Mg–Ni bond length is 2.72 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two equivalent Ni atoms. There are four shorter (3.22 Å) and two longer (3.32 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 3.38 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Sr, three Mg, and two equivalent Ni atoms. The Mg–Mg bond length is 3.37 Å. Both Mg–Ni bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. Ni is bonded in a 10-coordinate geometry to two equivalent Sr and eight Mg atoms.

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Materials Data on SrCa(Ni2Sn)4 by Materials Project

SrCa(Ni2Sn)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Ni and eight Sn atoms. All Sr–Ni bond lengths are 3.11 Å. All Sr–Sn bond lengths are 3.53 Å. Ca is bonded in a 8-coordinate geometry to eight equivalent Ni and eight Sn atoms. All Ca–Ni bond lengths are 3.08 Å. All Ca–Sn bond lengths are 3.53 Å. Ni is bonded in a 10-coordinate geometry to one Sr, one Ca, four equivalent Ni, and four Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.83 Å. There are a spread of Ni–Sn bond distances ranging from 2.58–2.66 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Ca, and eight equivalent Ni atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Ca, and eight equivalent Ni atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Ca, and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗

Materials Data on SrMg6Si by Materials Project

SrMg6Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Si atoms to form a mixture of distorted face and corner-sharing SrMg10Si2 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.26–3.49 Å. Both Sr–Si bond lengths are 3.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Sr, four Mg, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.43 Å. The Mg–Si bond length is 2.90 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two shorter (3.16 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, four Mg, and two equivalent Si atoms. There are one shorter (3.26 Å) and one longer (3.49 Å) Mg–Mg bond lengths. Both Mg–Si bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr and ten Mg atoms. Si is bonded in a 8-coordinate geometry to two equivalent Sr and six Mg atoms.

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Materials Data on SrMg14AlO16 by Materials Project

SrMg14AlO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to six O atoms to form SrO6 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 (2.22 Å) and four longer (2.37 Å) Sr–O bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.37 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.15–2.23 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.22 Å) Al–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.23 Å) and one longer (2.37 Å) O–Mg bond lengths. In the second O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.22 Å. In the third O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.21 Å) and two longer (2.22 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Sr and four Mg atoms to form OSr2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O site, O is bonded to one Sr and five Mg atoms to form a mixture of edge and corner-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 1.96 Å. In the tenth O site, O is bonded to one Sr and five Mg atoms to form a mixture of edge and corner-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (1.96 Å) and two longer (2.21 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on SrMg3 by Materials Project

SrMg3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr is bonded to two equivalent Sr and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr2Mg10 cuboctahedra. Both Sr–Sr bond lengths are 3.63 Å. There are a spread of Sr–Mg bond distances ranging from 3.42–3.54 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Mg atoms. All Mg–Mg bond lengths are 3.38 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and two equivalent Mg atoms.

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Materials Data on Sr7Mn4O15 by Materials Project

Sr7Mn4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.21 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–O bond distances ranging from 1.86–2.10 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.86–2.11 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.86–2.05 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Mn–O bond distances ranging from 1.86–2.07 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Mn4+ atoms to form a mixture of distorted face and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Mn4+ atoms to form a mixture of distorted face and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn4+ atom. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Mn4+ atoms to form a mixture of distorted face and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on NaSr11(PtO6)3 by Materials Project

NaSr11(PtO6)3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.45 Å. There are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Sr–O bond lengths. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.47 Å. There are three inequivalent Pt+4.33+ sites. In the first Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.09 Å) Pt–O bond lengths. In the second Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.09 Å) Pt–O bond lengths. In the third Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. All Pt–O bond lengths are 2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form distorted OSr5Pt octahedra that share corners with fifteen OSr5Pt octahedra, edges with four OSr5Pt octahedra, and faces with five ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fifth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗

Materials Data on SrV3O11 by Materials Project

SrV3O11 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SrV3O11 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.94 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.15 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.59–1.97 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr and three V atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Sr and three V atoms. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one Sr atom. In the sixth O site, O is bonded in a single-bond geometry to one Sr atom. In the seventh O site, O is bonded in a T-shaped geometry to two equivalent Sr and one V atom.

36 MATERIALS SCIENCE↗

Materials Data on SrMg6Al by Materials Project

SrMg6Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Al atoms to form a mixture of corner and face-sharing SrMg10Al2 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.31–3.44 Å. Both Sr–Al bond lengths are 3.28 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, eight Mg, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.34 Å. The Mg–Al bond length is 3.28 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, five Mg, and two equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.31 Å. Both Mg–Al bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Al atoms. Both Mg–Mg bond lengths are 3.28 Å. Both Mg–Al bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. Al is bonded in a 10-coordinate geometry to two equivalent Sr and eight Mg atoms.

36 MATERIALS SCIENCE↗

Materials Data on SrYMg30O32 by Materials Project

SrMg30YO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to six O 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 (2.34 Å) and two longer (2.35 Å) Sr–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 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 2.01–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 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 (2.09 Å) and four longer (2.18 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O 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 2.13–2.17 Å. In the fourth Mg site, Mg is bonded to six O 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 (2.00 Å) and four longer (2.21 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are four shorter (2.17 Å) and two longer (2.19 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.17 Å) and four longer (2.18 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. In the eighth Mg site, Mg is bonded to six O 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 2.12–2.23 Å. Y is bonded to six O atoms to form YO6 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 (2.23 Å) and two longer (2.25 Å) Y–O bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to one Sr and five Mg atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.19 Å) and two longer (2.23 Å) O–Mg bond lengths. In the seventh O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.01 Å. In the eighth O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.01–2.23 Å. In the ninth O site, O is bonded to six Mg 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 O site, O is bonded to six Mg 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 O site, O is bonded to six Mg 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°. There are two shorter (2.12 Å) and two longer (2.17 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.23 Å. In the thirteenth O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.17 Å) and two longer (2.23 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on SrZnO5 by Materials Project

SrZnO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.18 Å. Zn is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.77–2.64 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr, one Zn, and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Zn, and one O atom. The O–O bond length is 1.52 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one Zn atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Sr, one Zn, and one O atom.

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Materials Data on SrHfMg6 by Materials Project

SrMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Hf atoms to form SrHf2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrHf2Mg10 cuboctahedra, edges with four equivalent HfSr2Mg10 cuboctahedra, edges with ten MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.38 Å. Both Sr–Hf bond lengths are 3.37 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.49 Å. Both Mg–Hf bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrHf2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrHf2Mg10 cuboctahedra, edges with twelve MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with six equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Hf atoms to form distorted MgSr2Hf2Mg8 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.41 Å. There are one shorter (3.17 Å) and one longer (3.48 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, faces with six equivalent SrHf2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.33 Å. Hf is bonded to two equivalent Sr and ten Mg atoms to form HfSr2Mg10 cuboctahedra that share corners with six equivalent HfSr2Mg10 cuboctahedra, corners with twelve MgHf2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with six MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on SrYMg14O16 by Materials Project

SrMg14YO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to six O atoms to form SrO6 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 (2.24 Å) and four longer (2.39 Å) Sr–O bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 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 2.02–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.31 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.27 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.27 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.20–2.24 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 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 (2.24 Å) and four longer (2.25 Å) Y–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to one Sr and five Mg atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.24 Å. In the third O site, O is bonded to one Sr and five Mg atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.20 Å) and two longer (2.24 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Sr and four Mg atoms to form OSr2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.22 Å) and two longer (2.24 Å) O–Mg bond lengths. In the ninth O site, O is bonded to one Sr and five Mg atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Mg bond length is 2.02 Å. In the tenth O site, O is bonded to one Sr and five Mg atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.02 Å) and two longer (2.20 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on SrMg2 by Materials Project

Mg2Sr is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Sr and twelve Mg atoms. There are three shorter (3.91 Å) and one longer (4.02 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.73–3.83 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of face, edge, and corner-sharing MgSr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to six equivalent Sr and six Mg atoms to form a mixture of face, edge, and corner-sharing MgSr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗

Materials Data on SrCeMg6 by Materials Project

SrMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Ce atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrCe2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent CeSr2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.35–3.54 Å. Both Sr–Ce bond lengths are 3.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.34–3.44 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeSr2Mg10 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent SrCe2Mg10 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are one shorter (3.39 Å) and one longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrCe2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeSr2Mg10 cuboctahedra. Ce is bonded to two equivalent Sr and ten Mg atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗