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DOE OSTI2020

Materials Data on Sr5B3ClO9 by Materials Project

Sr5(BO3)3Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. Both Sr–Cl bond lengths are 3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.05 Å. There are one shorter (2.92 Å) and one longer (3.26 Å) Sr–Cl bond lengths. 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 2.50–2.84 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 2.60–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+, one B3+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one B3+, and two equivalent Cl1- atoms. There are one shorter (3.27 Å) and one longer (3.28 Å) O–Cl bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. Cl1- is bonded in a 2-coordinate geometry to six Sr2+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Al2Cl2O5 by Materials Project

Sr3Al2O5Cl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.31 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the second O2- site, O2- is bonded to three Sr2+, one Al3+, and one Cl1- atom to form distorted corner-sharing OSr3AlCl tetrahedra. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.34 Å. In the fourth O2- site, O2- is bonded to three Sr2+, one Al3+, and one Cl1- atom to form distorted corner-sharing OSr3AlCl tetrahedra. The O–Cl bond length is 3.06 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Sr2+ and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Sr2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5B3BrO9 by Materials Project

Sr5B3O9Br crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.90 Å. Both Sr–Br bond lengths are 3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.14 Å. There are one shorter (3.00 Å) and one longer (3.34 Å) Sr–Br bond lengths. 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 2.61–2.88 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 2.51–2.83 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+, one B3+, and one Br1- atom. The O–Br bond length is 3.31 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one B3+, and two equivalent Br1- atoms. There are one shorter (3.28 Å) and one longer (3.37 Å) O–Br bond lengths. Br1- is bonded in a 2-coordinate geometry to six Sr2+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMgF4 by Materials Project

SrMgF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.45–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.66 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of Mg–F bond distances ranging from 1.94–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 15–41°. There are a spread of Mg–F bond distances ranging from 1.98–2.03 Å. In the third Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of Mg–F bond distances ranging from 1.96–2.07 Å. In the fourth Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Mg–F bond distances ranging from 1.97–2.07 Å. In the fifth Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of Mg–F bond distances ranging from 1.97–2.04 Å. In the sixth Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Mg–F bond distances ranging from 1.94–2.06 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form distorted edge-sharing FSr3Mg tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the fourth F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Mg2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Mg2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Mg2+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Mg2+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Mg2+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Mg2+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Mg2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Mg2+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom. In the nineteenth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and two Mg2+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Mg2+ atom. In the twenty-second F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the twenty-third F1- site, F1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Mg2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6(RhO3)5 by Materials Project

Sr6(RhO3)5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are six 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 2.55–2.97 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 2.48–2.95 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 2.55–2.96 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 2.49–2.82 Å. In the fifth 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 2.54–3.07 Å. In the sixth 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 2.49–2.84 Å. There are six inequivalent Rh+3.60+ sites. In the first Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.04–2.08 Å. In the second Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Rh–O bond lengths. In the third Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the fourth Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the fifth Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Rh–O bond lengths. In the sixth Rh+3.60+ site, Rh+3.60+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.08 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 28°. In the eleventh O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Nb4O15 by Materials Project

Sr5Nb4O15 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.07 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.87 Å. In the fifth 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 2.54–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.88 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Nb–O bond distances ranging from 1.88–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr7Cu8(SF)8 by Materials Project

NaSr7Cu8(SF)8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Na–S bond lengths are 3.35 Å. All Na–F bond lengths are 2.34 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four S2- and four F1- atoms. There are one shorter (3.18 Å) and three longer (3.20 Å) Sr–S bond lengths. There are two shorter (2.43 Å) and two longer (2.46 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four F1- atoms. All Sr–S bond lengths are 3.20 Å. There are two shorter (2.45 Å) and two longer (2.47 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–F bond lengths are 2.47 Å. There are two inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.39–2.43 Å. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.40–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, three Sr2+, and four Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four Cu+1.12+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu+1.12+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three Sr2+ atoms to form a mixture of edge and corner-sharing FNaSr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrIn4 by Materials Project

SrIn4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to fifteen In atoms. There are a spread of Sr–In bond distances ranging from 3.55–3.92 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Sr and four In atoms. There are a spread of In–In bond distances ranging from 2.98–3.10 Å. In the second In site, In is bonded in a 8-coordinate geometry to three equivalent Sr and five In atoms. There are a spread of In–In bond distances ranging from 2.97–3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to five equivalent Sr and five In atoms. The In–In bond length is 2.90 Å. In the fourth In site, In is bonded in a distorted body-centered cubic geometry to three equivalent Sr and five In atoms. The In–In bond length is 3.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCeI4 by Materials Project

SrCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Sr–I bond distances ranging from 3.37–3.56 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.31–3.42 Å. There are four inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Ce atoms. In the second I site, I is bonded to two equivalent Sr and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing ISr2Ce2 trigonal pyramids. In the third I site, I is bonded to two equivalent Sr and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing ISr2Ce2 trigonal pyramids. In the fourth I site, I is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11InSb9 by Materials Project

Sr11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Sr–Sb bond distances ranging from 3.24–3.83 Å. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form distorted SrSb7 pentagonal bipyramids that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent SrSb7 pentagonal bipyramids, faces with five SrSb6 octahedra, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Sr–Sb bond distances ranging from 3.25–3.96 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Sr–Sb bond distances ranging from 3.27–3.59 Å. In the fourth 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 3.23–3.66 Å. In the fifth 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 3.25–4.03 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with two SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sr–Sb bond distances ranging from 3.22–3.54 Å. In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, edges with four SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are two shorter (2.98 Å) and two longer (2.99 Å) In–Sb bond lengths. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the third Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one In3+ atom. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Sr2+ and one In3+ atom. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZr2Nb by Materials Project

SrZr2Nb crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to ten Zr and four equivalent Nb atoms. There are four shorter (3.18 Å) and six longer (3.67 Å) Sr–Zr bond lengths. All Sr–Nb bond lengths are 3.18 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Zr atoms. All Zr–Zr bond lengths are 3.18 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to six equivalent Sr, four equivalent Zr, and four equivalent Nb atoms. All Zr–Nb bond lengths are 3.18 Å. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMn2Si by Materials Project

SrMn2Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Si atoms. There are four shorter (2.97 Å) and six longer (3.43 Å) Sr–Mn bond lengths. All Sr–Si bond lengths are 2.97 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Sr and four equivalent Mn atoms to form distorted edge-sharing MnSr4Mn4 tetrahedra. All Mn–Mn bond lengths are 2.97 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to six equivalent Sr, four equivalent Mn, and four equivalent Si atoms. All Mn–Si bond lengths are 2.97 Å. Si is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZrZn by Materials Project

Sr(ZnZr) is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to four equivalent Zr and six equivalent Zn atoms. All Sr–Zr bond lengths are 3.02 Å. All Sr–Zn bond lengths are 3.49 Å. Zr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Zn atoms. All Zr–Zn bond lengths are 3.02 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfRe2 by Materials Project

SrHfRe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Hf and ten Re atoms. All Sr–Hf bond lengths are 2.92 Å. There are four shorter (2.92 Å) and six longer (3.37 Å) Sr–Re bond lengths. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Re atoms. All Hf–Re bond lengths are 2.92 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent Sr and four equivalent Re atoms to form distorted ReSr4Re4 tetrahedra that share corners with twelve equivalent ReSr6Hf4Re4 tetrahedra, edges with twelve equivalent ReSr4Re4 tetrahedra, and faces with four equivalent ReSr6Hf4Re4 tetrahedra. All Re–Re bond lengths are 2.92 Å. In the second Re site, Re is bonded to six equivalent Sr, four equivalent Hf, and four equivalent Re atoms to form distorted ReSr6Hf4Re4 tetrahedra that share corners with eighteen ReSr4Re4 tetrahedra and faces with sixteen ReSr6Hf4Re4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrPd2 by Materials Project

SrCrPd2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and ten Pd atoms. All Sr–Cr bond lengths are 2.97 Å. There are four shorter (2.97 Å) and six longer (3.43 Å) Sr–Pd bond lengths. Cr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Pd atoms. All Cr–Pd bond lengths are 2.97 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Sr and four equivalent Pd atoms to form distorted PdSr4Pd4 tetrahedra that share corners with twelve equivalent PdSr6Cr4Pd4 tetrahedra, edges with twelve equivalent PdSr4Pd4 tetrahedra, and faces with four equivalent PdSr6Cr4Pd4 tetrahedra. All Pd–Pd bond lengths are 2.97 Å. In the second Pd site, Pd is bonded to six equivalent Sr, four equivalent Cr, and four equivalent Pd atoms to form distorted PdSr6Cr4Pd4 tetrahedra that share corners with eighteen PdSr4Pd4 tetrahedra and faces with sixteen PdSr6Cr4Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnRe2 by Materials Project

SrRe2Mn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to ten Re and four equivalent Mn atoms. There are four shorter (2.79 Å) and six longer (3.22 Å) Sr–Re bond lengths. All Sr–Mn bond lengths are 2.79 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent Sr and four equivalent Re atoms to form distorted edge-sharing ReSr4Re4 tetrahedra. All Re–Re bond lengths are 2.79 Å. In the second Re site, Re is bonded in a 4-coordinate geometry to six equivalent Sr, four equivalent Re, and four equivalent Mn atoms. All Re–Mn bond lengths are 2.79 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.66 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–1.92 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.92 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the eighth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nd4O9 by Materials Project

Sr3Nd4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with two equivalent NdO5 trigonal bipyramids and an edgeedge with one NdO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.93 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.12 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. There are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share an edgeedge with one NdO6 octahedra and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.34–2.81 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.84 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.90 Å. In the fourth Nd3+ site, Nd3+ is bonded to five O2- atoms to form NdO5 trigonal bipyramids that share corners with two equivalent SrO5 trigonal bipyramids and an edgeedge with one NdO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.28–2.62 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.54 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.25–2.81 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share an edgeedge with one NdO6 octahedra and an edgeedge with one NdO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.46 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form distorted OSrNd3 trigonal pyramids that share a cornercorner with one OSr3Nd2 square pyramid and a faceface with one OSr2Nd3 square pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Nd3+ atoms. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nd3+ atoms to form distorted OSr3Nd2 square pyramids that share corners with two equivalent OSr3Nd2 square pyramids, corners with three OSrNd3 trigonal pyramids, and an edgeedge with one OSr2Nd3 square pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Nd3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Nd3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and three Nd3+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form corner-sharing OSrNd3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nd3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nd3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three Nd3+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and two Nd3+ atoms to form distorted OSr3Nd2 square pyramids that share corners with two equivalent OSr3Nd2 square pyramids and an edgeedge with one OSr2Nd3 square pyramid. In the sixteenth O2- site, O2- is bonded to two Sr2+ and three Nd3+ atoms to form distorted OSr2Nd3 square pyramids that share edges with two OSr3Nd2 square pyramids and a faceface with one OSrNd3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nd3+ atoms.

36 MATERIALS SCIENCE↗