cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700252
title: Materials Data on Pr3CrS6 by Materials Project

description: Pr3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.09 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.22 Å. In the third Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent PrS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Pr–S bond distances ranging from 2.82–2.95 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent PrS7 pentagonal bipyramids. There are two shorter (2.43 Å) and four longer (2.52 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PrS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.36 Å) and four longer (2.52 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Pr3+ and one Cr3+ atom to form distorted SPr3Cr trigonal pyramids that share corners with four SPr5 trigonal bipyramids, corners with three equivalent SPr3Cr trigonal pyramids, and a faceface with one SPr5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with four equivalent SPr4Cr trigonal bipyramids, corners with two equivalent SPr3Cr trigonal pyramids, edges with three SPr5 trigonal bipyramids, and a faceface with one SPr3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Pr3+ and one Cr3+ atom to form distorted SPr4Cr trigonal bipyramids that share corners with five SPr5 trigonal bipyramids, corners with two equivalent SPr3Cr trigonal pyramids, and edges with three SPr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1700253
title: Materials Data on TcCl3 by Materials Project

description: TcCl3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three TcCl3 sheets oriented in the (0, 0, 1) direction. Tc3+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing TcCl5 square pyramids. There are a spread of Tc–Cl bond distances ranging from 2.25–2.71 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Tc3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Tc3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3+ atom.
DOI: 10.17188/1700254
title: Materials Data on CaMnZnAs2H3O10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1700255
title: Materials Data on VSiGe by Materials Project

description: V(SiGe) crystallizes in the trigonal P3_212 space group. The structure is three-dimensional. V2+ is bonded in a 7-coordinate geometry to two equivalent Ge2+ and five equivalent Si4- atoms. Both V–Ge bond lengths are 2.57 Å. There are two shorter (2.56 Å) and three longer (2.71 Å) V–Si bond lengths. Ge2+ is bonded in a 7-coordinate geometry to two equivalent V2+ and five equivalent Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.55–2.73 Å. Si4- is bonded in a 10-coordinate geometry to five equivalent V2+ and five equivalent Ge2+ atoms.
DOI: 10.17188/1700256
title: Materials Data on K2LaAgCl6 by Materials Project

description: K2LaAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LaCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.88 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.76 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.73 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one La3+, and one Ag1+ atom.
DOI: 10.17188/1700257
title: Materials Data on Ba4TiN4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1700258
title: Materials Data on Gd3CI3 by Materials Project

description: Gd3CI3 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to three equivalent C and three I atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Gd–C bond lengths. There are two shorter (3.34 Å) and one longer (3.36 Å) Gd–I bond lengths. In the second Gd site, Gd is bonded in a 1-coordinate geometry to one C and five I atoms. The Gd–C bond length is 2.42 Å. There are a spread of Gd–I bond distances ranging from 3.11–3.61 Å. In the third Gd site, Gd is bonded in a 6-coordinate geometry to two equivalent C and four I atoms. Both Gd–C bond lengths are 2.51 Å. There are a spread of Gd–I bond distances ranging from 3.12–3.43 Å. C is bonded to six Gd atoms to form edge-sharing CGd6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four Gd atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Gd atoms. In the third I site, I is bonded in a 5-coordinate geometry to five Gd atoms.
DOI: 10.17188/1700259
title: Materials Data on UNiC2 by Materials Project

description: UNiC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 5-coordinate geometry to five equivalent C4- atoms. There are one shorter (2.33 Å) and four longer (2.50 Å) U–C bond lengths. Ni2+ is bonded to four equivalent C4- atoms to form NiC4 tetrahedra that share corners with four equivalent CU5C octahedra, corners with four equivalent NiC4 tetrahedra, and edges with four equivalent NiC4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–C bond lengths are 2.13 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to four equivalent Ni2+ and one C4- atom. The C–C bond length is 1.45 Å. In the second C4- site, C4- is bonded to five equivalent U6+ and one C4- atom to form CU5C octahedra that share corners with four equivalent CU5C octahedra, corners with four equivalent NiC4 tetrahedra, and edges with eight equivalent CU5C octahedra. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1700260
title: Materials Data on NbRh by Materials Project

description: NbRh is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Rh atoms to form a mixture of distorted face, edge, and corner-sharing NbRh8 cuboctahedra. There are six shorter (2.80 Å) and two longer (2.85 Å) Nb–Rh bond lengths. In the second Nb site, Nb is bonded to eight Rh atoms to form a mixture of distorted face, edge, and corner-sharing NbRh8 cuboctahedra. There are a spread of Nb–Rh bond distances ranging from 2.79–2.83 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Nb atoms to form a mixture of distorted face, edge, and corner-sharing RhNb8 cuboctahedra. In the second Rh site, Rh is bonded to eight Nb atoms to form a mixture of distorted face, edge, and corner-sharing RhNb8 cuboctahedra.
DOI: 10.17188/1700261
title: Materials Data on SrZr7N10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1700262
title: Materials Data on Mn2OF3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1700263
title: Materials Data on YTh(B2Ru3)2 by Materials Project

description: ThY(Ru3B2)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to two equivalent Th, twelve Ru, and six B atoms. Both Th–Th bond lengths are 3.05 Å. There are four shorter (3.17 Å) and eight longer (3.21 Å) Th–Ru bond lengths. There are two shorter (3.18 Å) and four longer (3.20 Å) Th–B bond lengths. Y is bonded in a 12-coordinate geometry to two equivalent Y, twelve Ru, and six B atoms. Both Y–Y bond lengths are 3.05 Å. There are eight shorter (3.11 Å) and four longer (3.17 Å) Y–Ru bond lengths. There are two shorter (3.20 Å) and four longer (3.21 Å) Y–B bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Y and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Th and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to two equivalent Th, two equivalent Y, and four B atoms. All Ru–B bond lengths are 2.21 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Y, and six Ru atoms.
DOI: 10.17188/1700264
title: Materials Data on Ba6Re2N6O by Materials Project

description: Ba6Re2N6O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to five equivalent N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.89–3.11 Å. The Ba–O bond length is 2.76 Å. Re4+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Re–N bond lengths are 1.82 Å. N3- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Re4+ atom. O2- is bonded in an octahedral geometry to six equivalent Ba2+ atoms.
DOI: 10.17188/1700265
title: Materials Data on Li24(I2N)5 by Materials Project

description: Li24(NI2)5 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N+2.80- and three I1- atoms. The Li–N bond length is 1.92 Å. There are a spread of Li–I bond distances ranging from 2.83–3.44 Å. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N+2.80- and three I1- atoms. The Li–N bond length is 1.94 Å. There are a spread of Li–I bond distances ranging from 2.85–3.49 Å. In the third Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N+2.80- and four I1- atoms. The Li–N bond length is 1.97 Å. There are two shorter (3.09 Å) and two longer (3.38 Å) Li–I bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two N+2.80- and one I1- atom. There are one shorter (2.04 Å) and one longer (2.09 Å) Li–N bond lengths. The Li–I bond length is 3.07 Å. There are two inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent ILi6 pentagonal pyramids and faces with two equivalent ILi12 cuboctahedra. In the second N+2.80- site, N+2.80- is bonded in a square co-planar geometry to four equivalent Li1+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the third I1- site, I1- is bonded to twelve Li1+ atoms to form distorted ILi12 cuboctahedra that share corners with four equivalent ILi12 cuboctahedra, faces with four equivalent NLi6 octahedra, and faces with four equivalent ILi6 pentagonal pyramids. In the fourth I1- site, I1- is bonded to six Li1+ atoms to form distorted ILi6 pentagonal pyramids that share corners with six equivalent NLi6 octahedra and faces with two equivalent ILi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–57°.
DOI: 10.17188/1700266
title: Materials Data on Dy2Ge2Ru by Materials Project

description: Dy2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Dy–Ru bond distances ranging from 3.06–3.19 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.43 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Dy–Ru bond lengths are 3.30 Å. There are a spread of Dy–Ge bond distances ranging from 2.91–3.22 Å. Ru is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy, one Ru, and one Ge atom. The Ge–Ge bond length is 2.65 Å.
DOI: 10.17188/1700267
title: Materials Data on Mn3OF5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1700268
title: Materials Data on TaAlFe4 by Materials Project

description: TaFe4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to three equivalent Ta, twelve Fe, and one Al atom. All Ta–Ta bond lengths are 3.00 Å. There are a spread of Ta–Fe bond distances ranging from 2.74–2.87 Å. The Ta–Al bond length is 2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Al atoms to form FeAl6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Al3Fe6 cuboctahedra, edges with six equivalent FeAl6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.37 Å. All Fe–Al bond lengths are 2.79 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Al3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeAl6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ta, six Fe, and three equivalent Al atoms to form FeTa3Al3Fe6 cuboctahedra that share corners with eighteen FeAl6Fe6 cuboctahedra, edges with six equivalent FeTa3Al3Fe6 cuboctahedra, and faces with eighteen FeAl6Fe6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.43 Å) Fe–Fe bond lengths. There are one shorter (2.70 Å) and two longer (2.81 Å) Fe–Al bond lengths. Al is bonded in a 12-coordinate geometry to one Ta, twelve Fe, and three equivalent Al atoms. All Al–Al bond lengths are 2.89 Å.
DOI: 10.17188/1700269
title: Materials Data on K2B2(SO4)3 by Materials Project

description: K2B2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (3.02 Å) and three longer (3.29 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.01 Å) K–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. S+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+5.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S+5.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.33+ atom.
DOI: 10.17188/1700270
title: Materials Data on IN4 by Materials Project

description: IN4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four IN4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent N+0.25+ sites. In the first N+0.25+ site, N+0.25+ is bonded in a 3-coordinate geometry to one N+0.25+ and two equivalent I1- atoms. The N–N bond length is 1.30 Å. There are one shorter (2.26 Å) and one longer (2.82 Å) N–I bond lengths. In the second N+0.25+ site, N+0.25+ is bonded in a 3-coordinate geometry to three N+0.25+ atoms. There is one shorter (1.33 Å) and one longer (1.37 Å) N–N bond length. In the third N+0.25+ site, N+0.25+ is bonded in a distorted single-bond geometry to one N+0.25+ and one I1- atom. The N–I bond length is 2.05 Å. In the fourth N+0.25+ site, N+0.25+ is bonded in a distorted water-like geometry to one N+0.25+ and one I1- atom. The N–I bond length is 2.13 Å. I1- is bonded in a 3-coordinate geometry to four N+0.25+ atoms.
DOI: 10.17188/1700271
title: Materials Data on Cr(CuO3)2 by Materials Project

description: Cr(CuO3)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Cr(CuO3)2 sheets oriented in the (0, 1, 0) direction. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.61 Å) and two longer (1.78 Å) Cr–O bond length. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.93 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Cu3+ atoms.
DOI: 10.17188/1700272
title: Materials Data on Cu3BO5 by Materials Project

description: Cu3BO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom.
DOI: 10.17188/1700273
title: Materials Data on K2AgBiBr6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1700274
title: Materials Data on SrLa2Sc2O7 by Materials Project

description: SrLa2Sc2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. There are four shorter (2.89 Å) and eight longer (3.04 Å) Sr–O bond lengths. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.94 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five equivalent ScO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Sc–O bond distances ranging from 2.04–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent La3+ and one Sc3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Sc3+ atoms.