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DOE OSTI2020

Materials Data on Sr2Pr(FeO3)3 by Materials Project

Sr2Pr(FeO3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.11 Å. Pr is bonded to twelve O atoms to form distorted PrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent PrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.51–3.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is two shorter (1.96 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms. In the third O site, O is bonded in a 2-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fifth O site, O is bonded to three equivalent Sr, one Pr, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3PrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2CdAu3 by Materials Project

Sr2Au3Cd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and three equivalent Cd atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.63 Å. There are one shorter (3.43 Å) and two longer (3.61 Å) Sr–Cd bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to nine Au and three equivalent Cd atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.60 Å. There are two shorter (3.35 Å) and one longer (3.49 Å) Sr–Cd bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to six Sr, three Au, and one Cd atom. There are two shorter (2.88 Å) and one longer (3.19 Å) Au–Au bond lengths. The Au–Cd bond length is 2.85 Å. In the second Au site, Au is bonded in a 2-coordinate geometry to six Sr, two Au, and two equivalent Cd atoms. The Au–Au bond length is 2.86 Å. Both Au–Cd bond lengths are 2.83 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Sr, three Au, and one Cd atom. The Au–Cd bond length is 2.98 Å. Cd is bonded in a 4-coordinate geometry to six Sr and four Au atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Mg atoms. There are two shorter (3.60 Å) and two longer (3.79 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.55–3.82 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.58–3.90 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms. In the third Mg site, Mg is bonded to four Sr atoms to form distorted corner-sharing MgSr4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2Mg by Materials Project

Sr2Mg1 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.27 Å. All Sr–Mg bond lengths are 3.61 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with six equivalent SrSr12 cuboctahedra, corners with six equivalent MgSr3Mg3 pentagonal pyramids, edges with twelve equivalent SrSr12 cuboctahedra, faces with twelve equivalent SrSr12 cuboctahedra, and a faceface with one MgSr3Mg3 pentagonal pyramid. There are three shorter (4.21 Å) and six longer (4.23 Å) Sr–Sr bond lengths. Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted MgSr3Mg3 pentagonal pyramids that share corners with six equivalent SrSr12 cuboctahedra, edges with six equivalent MgSr3Mg3 pentagonal pyramids, and a faceface with one SrSr12 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SrMg by Materials Project

SrMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.30 Å. All Sr–Mg bond lengths are 3.59 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, face, and corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.25 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg atoms to form distorted edge-sharing MgMg6 pentagonal pyramids. All Mg–Mg bond lengths are 3.02 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr5Pb4 by Materials Project

Sr5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.39–3.62 Å. In the second Sr site, Sr is bonded to seven Pb atoms to form distorted SrPb7 pentagonal bipyramids that share corners with four equivalent SrPb6 octahedra, corners with six equivalent SrPb7 pentagonal bipyramids, edges with two equivalent SrPb7 pentagonal bipyramids, faces with two equivalent SrPb6 octahedra, and faces with three equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sr–Pb bond distances ranging from 3.56–3.93 Å. In the third Sr site, Sr is bonded to six Pb atoms to form distorted SrPb6 octahedra that share corners with four equivalent SrPb6 octahedra, corners with eight equivalent SrPb7 pentagonal bipyramids, and faces with four equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Sr–Pb bond distances ranging from 3.37–3.77 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.09 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.29 Å. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTaAl3O12 by Materials Project

Sr3LaTaAl3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.84 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.80 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.96 Å) and four longer (1.99 Å) Ta–O bond length. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is four shorter (1.90 Å) and two longer (1.95 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is four shorter (1.91 Å) and two longer (1.95 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the second O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with two equivalent OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr2La2Al2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the fourth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with two equivalent OSr2La2Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr2La2Al2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Ta, and one Al atom. In the sixth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2AlIn3 by Materials Project

Sr2In3Al crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Sr–In bond distances ranging from 3.32–3.77 Å. All Sr–Al bond lengths are 3.30 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Sr–In bond distances ranging from 3.33–3.79 Å. All Sr–Al bond lengths are 3.74 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sr, one In, and three equivalent Al atoms. The In–In bond length is 3.34 Å. All In–Al bond lengths are 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sr and four In atoms. All In–In bond lengths are 3.00 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Sr, three equivalent In, and one Al atom. The In–Al bond length is 3.21 Å. Al is bonded in a 10-coordinate geometry to six Sr and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.45–3.90 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are two shorter (3.58 Å) and four longer (3.73 Å) Sr–Mg bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.63–4.12 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Sr atoms. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.21 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to six Sr and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2Zn3Cd by Materials Project

Sr2CdZn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are one shorter (3.42 Å) and two longer (3.58 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.29–3.56 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are two shorter (3.34 Å) and one longer (3.37 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.30–3.64 Å. Cd is bonded in a 10-coordinate geometry to six Sr and four Zn atoms. There are a spread of Cd–Zn bond distances ranging from 2.85–3.00 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms. There are two shorter (2.77 Å) and one longer (2.90 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, two equivalent Cd, and two Zn atoms. The Zn–Zn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one SrMg sheet oriented in the (0, 0, 1) direction. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are three shorter (3.57 Å) and three longer (3.61 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.60 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.59 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted edge-sharing MgSr3Mg3 pentagonal pyramids. All Mg–Mg bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted edge-sharing MgSr3Mg3 pentagonal pyramids. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrCaB14H5O26 by Materials Project

SrCaB14H3O26H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one SrCaB14H3O26 framework. In the SrCaB14H3O26 framework, Sr is bonded in a 10-coordinate geometry to two H and eight O atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Sr–H bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.73 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.71 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the tenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the eleventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the twelfth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Sr atom. In the second H site, H is bonded in a single-bond geometry to one Ca atom. In the third H site, H is bonded in a single-bond geometry to one Sr atom. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Sr and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Sr and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one B atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to three B atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the twenty-sixth O site, O is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr8Fe8O23 by Materials Project

Sr8Fe8O23 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.63–2.97 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is four shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. There are five inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fifth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
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Materials Data on SrCdBi2 by Materials Project

SrCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing CdBi4 cuboctahedra. All Cd–Bi bond lengths are 3.10 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiInGe2 by Materials Project

LiSr2InGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to one In and four Ge atoms. The Li–In bond length is 3.03 Å. There are a spread of Li–Ge bond distances ranging from 2.80–2.94 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to three equivalent In and five Ge atoms. There are two shorter (3.76 Å) and one longer (3.77 Å) Sr–In bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.23–3.35 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to four equivalent In and five Ge atoms. There are two shorter (3.44 Å) and two longer (3.63 Å) Sr–In bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.22–3.27 Å. In is bonded in a 12-coordinate geometry to one Li, seven Sr, and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.92–2.96 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four Sr, and two equivalent In atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Sr, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21(Mn2Sb9)2 by Materials Project

Sr21(Mn2Sb9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with three MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Sr–Sb bond distances ranging from 3.25–3.76 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with three MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with three SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Sr–Sb bond distances ranging from 3.33–3.58 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.28–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with eight SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, edges with two SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with three SrSb6 octahedra, a faceface with one SrSb7 pentagonal bipyramid, and a faceface with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.62 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.23–3.89 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.21–4.10 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two SrSb7 pentagonal bipyramids, a cornercorner with one MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with four SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Sr–Sb bond distances ranging from 3.27–3.54 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.27–3.89 Å. In the ninth Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form SrSb7 pentagonal bipyramids that share corners with six SrSb6 octahedra, a cornercorner with one MnSb4 tetrahedra, an edgeedge with one SrSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, faces with six SrSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Sr–Sb bond distances ranging from 3.40–3.83 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with six SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with four MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–74°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.81 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, edges with three SrSb6 octahedra, edges with two MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Sr–Sb bond distances ranging from 3.23–3.54 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form distorted SrSb7 pentagonal bipyramids that share corners with eight SrSb6 octahedra, corners with two MnSb4 tetrahedra, an edgeedge with one SrSb7 pentagonal bipyramid, faces with six SrSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Sr–Sb bond distances ranging from 3.44–3.78 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight SrSb6 octahedra, a cornercorner with one MnSb4 tetrahedra, edges with four SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, and faces with two SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mn–Sb bond distances ranging from 2.81–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, an edgeedge with one SrSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–94°. There are a spread of Mn–Sb bond distances ranging from 2.77–2.84 Å. In the third Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight SrSb6 octahedra, corners with two SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, and an edgeedge with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Mn–Sb bond distances ranging from 2.81–2.85 Å. There are fourteen inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to six Sr2+ and one Mn2+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Sr2+ and two Mn2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 4-coordinate geometry to seven Sr2+ and two equivalent Mn2+ atoms. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Sr2+ and one Mn2+ atom. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six Sr2+ and three Mn2+ atoms. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Mn2+ atom. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 5-coordinate geometry to five Sr2+, one Mn2+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.93 Å. In the tenth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the eleventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.97 Å. In the twelfth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.99 Å. In the thirteenth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the fourteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3In4Pb by Materials Project

Sr3In4Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to nine In and two equivalent Pb atoms. There are a spread of Sr–In bond distances ranging from 3.56–3.86 Å. Both Sr–Pb bond lengths are 3.55 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six In and three equivalent Pb atoms. There are two shorter (3.64 Å) and four longer (3.72 Å) Sr–In bond lengths. There are one shorter (3.54 Å) and two longer (3.60 Å) Sr–Pb bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to six Sr, three equivalent In, and one Pb atom. There are two shorter (2.96 Å) and one longer (3.15 Å) In–In bond lengths. The In–Pb bond length is 3.10 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sr and four In atoms. The In–In bond length is 3.01 Å. Pb is bonded in a 9-coordinate geometry to seven Sr and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Sr2Nd9Ti20O60 by Materials Project

Na9Sr2Nd9Ti20O60 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first 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 2.45–2.82 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.80 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.97 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the sixth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. There are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.76 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.67 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.64 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.64 Å. In the fifth Nd site, Nd is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.79 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two equivalent Ti atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Na, two Nd, and two Ti atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Nd, and two Ti atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and two Ti atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to two Na, one Sr, one Nd, and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, one Nd, and two Ti atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na, one Sr, and two Ti atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to two Na, one Nd, and two Ti atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and two Ti atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, one Nd, and two Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, one Nd, and two Ti atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Na and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Na, two Nd, and two Ti atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Sr, two Nd, and two Ti atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr, one Nd, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Nd, and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to one Na, one Sr, one Nd, and two Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Sr, one Nd, and two Ti atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Nd, and two Ti atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to three Na and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Na and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗