cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683928
title: Materials Data on La6Ga3Co11 by Materials Project

description: La6Co11Ga3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to eight Co and five Ga atoms. There are four shorter (2.95 Å) and four longer (3.17 Å) La–Co bond lengths. There are four shorter (3.23 Å) and one longer (3.37 Å) La–Ga bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to twelve Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.90–3.29 Å. The La–Ga bond length is 3.36 Å. In the third La site, La is bonded in a 1-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.84–3.30 Å. Both La–Ga bond lengths are 3.40 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to one Co and five Ga atoms. The La–Co bond length is 2.96 Å. There are a spread of La–Ga bond distances ranging from 3.23–3.33 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to ten Co and two equivalent Ga atoms to form CoGa2Co10 cuboctahedra that share corners with four equivalent CoLa2GaCo9 cuboctahedra and faces with twelve CoLa3Ga3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.41 Å. Both Co–Ga bond lengths are 2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three La and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.58 Å. In the third Co site, Co is bonded to three La, six Co, and three equivalent Ga atoms to form distorted CoLa3Ga3Co6 cuboctahedra that share corners with two equivalent CoLa3Ga3Co6 cuboctahedra, edges with four equivalent CoLa2GaCo9 cuboctahedra, and faces with thirteen CoGa2Co10 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. There are one shorter (2.48 Å) and two longer (2.56 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded to two La, nine Co, and one Ga atom to form distorted CoLa2GaCo9 cuboctahedra that share corners with four CoGa2Co10 cuboctahedra, edges with two equivalent CoLa3Ga3Co6 cuboctahedra, and faces with twelve CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.55 Å. The Co–Ga bond length is 2.56 Å. In the fifth Co site, Co is bonded in a distorted q6 geometry to five La and seven Co atoms. The Co–Co bond length is 2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to five La, six Co, and one Ga atom. The Ga–Ga bond length is 2.80 Å.
DOI: 10.17188/1683929
title: Materials Data on Pr5NiSb2 by Materials Project

description: Pr5NiSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing PrNiSb4 trigonal bipyramids. The Pr–Ni bond length is 2.86 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Pr–Sb bond lengths. In the second Pr site, Pr is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing PrNiSb4 trigonal bipyramids. The Pr–Ni bond length is 2.99 Å. There are two shorter (3.29 Å) and two longer (3.34 Å) Pr–Sb bond lengths. In the third Pr site, Pr is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing PrNiSb4 square pyramids. The Pr–Ni bond length is 3.21 Å. There are two shorter (3.23 Å) and two longer (3.25 Å) Pr–Sb bond lengths. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Ni and three equivalent Sb atoms. There are one shorter (2.83 Å) and one longer (3.04 Å) Pr–Ni bond lengths. There are a spread of Pr–Sb bond distances ranging from 3.42–3.77 Å. Ni is bonded to seven Pr atoms to form distorted edge-sharing NiPr7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1683930
title: Materials Data on KYb3 by Materials Project

description: KYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (3.92 Å) and six longer (4.53 Å) K–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.92 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent K and eight equivalent Yb atoms.
DOI: 10.17188/1683931
title: Materials Data on Cs2Sn11 by Materials Project

description: Cs2Sn11 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven Sn atoms. There are a spread of Cs–Sn bond distances ranging from 4.06–4.44 Å. In the second Cs site, Cs is bonded in a 11-coordinate geometry to eleven Sn atoms. There are a spread of Cs–Sn bond distances ranging from 4.01–4.45 Å. In the third Cs site, Cs is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Cs–Sn bond distances ranging from 4.03–4.45 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to sixteen Sn atoms. There are a spread of Cs–Sn bond distances ranging from 3.90–4.13 Å. There are fourteen inequivalent Sn sites. In the first Sn site, Sn is bonded to four Cs and four Sn atoms to form distorted edge-sharing SnCs4Sn4 tetrahedra. There are two shorter (2.91 Å) and two longer (2.93 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Cs and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.98–3.00 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. There are two shorter (2.93 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. There are two shorter (2.89 Å) and one longer (3.05 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. There are two shorter (2.91 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded to two equivalent Cs and three Sn atoms to form distorted corner-sharing SnCs2Sn3 square pyramids. There are two shorter (2.92 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. There are two shorter (2.89 Å) and one longer (2.97 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 5-coordinate geometry to two Cs and three Sn atoms. There are one shorter (2.92 Å) and one longer (2.94 Å) Sn–Sn bond lengths. In the ninth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Cs and three Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the eleventh Sn site, Sn is bonded in a 5-coordinate geometry to one Cs and four Sn atoms. The Sn–Sn bond length is 2.89 Å. In the twelfth Sn site, Sn is bonded in a 5-coordinate geometry to one Cs and four Sn atoms. The Sn–Sn bond length is 2.87 Å. In the thirteenth Sn site, Sn is bonded in a 5-coordinate geometry to one Cs and four Sn atoms. The Sn–Sn bond length is 2.96 Å. In the fourteenth Sn site, Sn is bonded in a 5-coordinate geometry to one Cs and four Sn atoms.
DOI: 10.17188/1683932
title: Materials Data on NaIrO3 by Materials Project

description: NaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ir–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ir5+ atoms to form distorted corner-sharing ONa2Ir2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ir5+ atoms.
DOI: 10.17188/1683934
title: Materials Data on NaU2F9 by Materials Project

description: NaU2F9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.44 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.26–2.43 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.25–2.41 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two U4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two U4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two U4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two U4+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two U4+ atoms.
DOI: 10.17188/1683935
title: Materials Data on HoRe2SiC by Materials Project

description: HoRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to three equivalent Si and four equivalent C atoms. There are one shorter (3.03 Å) and two longer (3.12 Å) Ho–Si bond lengths. All Ho–C bond lengths are 2.73 Å. Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.48 Å) and two longer (2.49 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Re atoms. C is bonded to four equivalent Ho and two equivalent Re atoms to form a mixture of edge and corner-sharing CHo4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1683936
title: Materials Data on YbBr2 by Materials Project

description: YbBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Br1- atoms to form a mixture of corner and edge-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.90 Å) and two longer (2.92 Å) Yb–Br bond lengths. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Yb2+ atoms.
DOI: 10.17188/1683937
title: Materials Data on Sr2LaMn2O7 by Materials Project

description: LaSr2Mn2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.49–2.81 Å. In the second Sr2+ site, 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 MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.92 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn+3.50+ atom to form distorted OSr4LaMn octahedra that share corners with twelve OSr4LaMn octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Mn+3.50+ atom to form distorted OSrLa4Mn octahedra that share corners with eight OSrLa4Mn octahedra and edges with eight OSr4LaMn octahedra. The corner-sharing octahedra tilt angles range from 11–49°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+3.50+ atoms to form distorted OSr4Mn2 octahedra that share corners with eight OSr4LaMn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr4LaMn octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Mn+3.50+ atoms.
DOI: 10.17188/1683938
title: Materials Data on YMg2 by Materials Project

description: Mg2Y is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Y atoms to form a mixture of corner, edge, and face-sharing MgY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. All Mg–Y bond lengths are 3.54 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Y atoms to form a mixture of corner, edge, and face-sharing MgY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Y bond distances ranging from 3.53–3.56 Å. Y is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Y atoms. All Y–Y bond lengths are 3.70 Å.
DOI: 10.17188/1683939
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.13–2.34 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with ten equivalent OFe5 trigonal bipyramids, and edges with two equivalent OFe5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five equivalent OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with five equivalent OFe5 trigonal bipyramids.
DOI: 10.17188/1683940
title: Materials Data on KPtBr3N by Materials Project

description: KPtNBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KPtNBr3 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.37 Å) and four longer (3.55 Å) K–Br bond lengths. Pt5+ is bonded in a distorted square co-planar geometry to one N3- and three Br1- atoms. The Pt–N bond length is 1.74 Å. There are two shorter (2.48 Å) and one longer (2.65 Å) Pt–Br bond lengths. N3- is bonded in a single-bond geometry to one Pt5+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pt5+ atom to form a mixture of edge and corner-sharing BrK4Pt square pyramids. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt5+ atom.
DOI: 10.17188/1683941
title: Materials Data on LiYbTl2 by Materials Project

description: LiYbTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.19 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Yb–Tl bond lengths are 3.19 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Yb atoms.
DOI: 10.17188/1683942
title: Materials Data on Cs3SbF6 by Materials Project

description: Cs3SbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.30 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.22 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.22 Å) and two longer (2.23 Å) Sb–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom.
DOI: 10.17188/1683943
title: Materials Data on DyNiGe3 by Materials Project

description: DyNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Dy–Ni bond lengths are 3.17 Å. There are a spread of Dy–Ge bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Dy, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Ni, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1683945
title: Materials Data on Rb2AgBiI6 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: 10.17188/1683946
title: Materials Data on MgV2(SiO4)3 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: 10.17188/1683947
title: Materials Data on Sr2CaMoO6 by Materials Project

description: Sr2CaMoO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.62–2.99 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–3.08 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–O bond distances ranging from 2.21–2.30 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–O bond distances ranging from 2.22–2.27 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mo–O bond distances ranging from 1.91–1.97 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Mo6+ atom.