cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269723
title: Materials Data on TaPbF7 by Materials Project

description: PbTaF7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ta–F bond distances ranging from 1.93–2.04 Å. Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.73 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ and one Pb2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ta5+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ and one Pb2+ atom.
DOI: 10.17188/1269724
title: Materials Data on Na2Cu(PO3)4 by Materials Project

description: Na2Cu(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and a faceface with one CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent NaO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two PO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1269725
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1269726
title: Materials Data on Ba5B4(O5F)2 by Materials Project

description: Ba5B4(O5F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.13 Å. Both Ba–F bond lengths are 2.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. There are one shorter (2.67 Å) and one longer (2.73 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. The Ba–F bond length is 2.95 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 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.46 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to five Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1269727
title: Materials Data on Li2Al(BO2)5 by Materials Project

description: Li2Al(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are five 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 1.36–1.40 Å. In the second 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 1.36–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth 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 1.36–1.41 Å. In the fifth 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 1.36–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.
DOI: 10.17188/1269728
title: Materials Data on NaSbS2 by Materials Project

description: NaSbS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS6 octahedra, corners with five equivalent SbS5 square pyramids, edges with four equivalent NaS6 octahedra, and edges with five equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Na–S bond distances ranging from 2.81–3.06 Å. Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with five equivalent NaS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with five equivalent NaS6 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 2–88°. There are a spread of Sb–S bond distances ranging from 2.45–2.89 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and two equivalent Sb3+ atoms to form SNa3Sb2 square pyramids that share corners with five equivalent SNa3Sb3 octahedra, corners with two equivalent SNa3Sb2 square pyramids, edges with five equivalent SNa3Sb3 octahedra, and edges with three equivalent SNa3Sb2 square pyramids. The corner-sharing octahedra tilt angles range from 2–84°. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form SNa3Sb3 octahedra that share corners with four equivalent SNa3Sb3 octahedra, corners with five equivalent SNa3Sb2 square pyramids, edges with four equivalent SNa3Sb3 octahedra, and edges with five equivalent SNa3Sb2 square pyramids. The corner-sharing octahedra tilt angles range from 5–12°.
DOI: 10.17188/1269729
title: Materials Data on CaAs2(XeF5)4 by Materials Project

description: CaAs2(XeF5)4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CaAs2(XeF5)4 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.11 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.11 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Xe–F bond lengths. Ca is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.46 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a linear geometry to one Xe and one Ca atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the sixteenth F site, F is bonded in a single-bond geometry to one As atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the twentieth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom.
DOI: 10.17188/1269730
title: Materials Data on K3Na3(NO4)2 by Materials Project

description: K3Na3(NO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.25 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.44 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.57 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 1.39–1.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, two Na1+, and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one N5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four K1+, two equivalent Na1+, and one N5+ atom.
DOI: 10.17188/1269731
title: Materials Data on CaFeF5 (SG:14) 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: 10.17188/1269732
title: Materials Data on KNaZnO2 by Materials Project

description: KNaZnO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.18 Å. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with six equivalent ZnO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.36 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with six equivalent NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and edges with two equivalent ZnO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.08 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to three equivalent K1+, two equivalent Na1+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three equivalent K1+, two equivalent Na1+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1269735
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.56–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269737
title: Materials Data on Ho2Te5O13 by Materials Project

description: Ho2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ho2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.81 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.64 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.46 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.54 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.75 Å. In the fifth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.15 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and one Te4+ atom.
DOI: 10.17188/1269738
title: Materials Data on K4Nb11Al2O20F by Materials Project

description: K4Nb11Al2O20F crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to ten O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.95–3.09 Å. The K–F bond length is 2.74 Å. There are three inequivalent Nb+2.82+ sites. In the first Nb+2.82+ site, Nb+2.82+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one NbO5 square pyramid. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the second Nb+2.82+ site, Nb+2.82+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.14 Å. In the third Nb+2.82+ site, Nb+2.82+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.37 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent NbO5 square pyramids. All Al–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.82+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Nb+2.82+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.82+ atoms. F1- is bonded in an octahedral geometry to four equivalent K1+ and two equivalent Nb+2.82+ atoms.
DOI: 10.17188/1269739
title: Materials Data on SrZrO3 by Materials Project

description: SrZrO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight ZrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.11 Å. In the second 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 2.74–2.99 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Zr4+ atoms.