cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192666
title: Materials Data on Sm2ReO5 by Materials Project

description: Sm2ReO5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.67 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and one Re4+ atom. In the third O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve equivalent OSm3Re tetrahedra and edges with two equivalent OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with four equivalent OSm3Re tetrahedra and edges with six OSm4 tetrahedra.
DOI: 10.17188/1192667
title: Materials Data on Sr3Sn2O7 by Materials Project

description: Sr3Sn2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.96 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1192668
title: Materials Data on HfGePd by Materials Project

description: HfPdGe crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to five Pd and five Ge atoms. There are a spread of Hf–Pd bond distances ranging from 3.01–3.22 Å. There are a spread of Hf–Ge bond distances ranging from 2.78–2.83 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to seven Pd and five Ge atoms. There are a spread of Hf–Pd bond distances ranging from 2.97–3.19 Å. There are a spread of Hf–Ge bond distances ranging from 2.82–2.85 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five Ge atoms. There are a spread of Hf–Pd bond distances ranging from 3.00–3.30 Å. There are a spread of Hf–Ge bond distances ranging from 2.76–2.85 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five Hf, three Pd, and four Ge atoms. There are one shorter (2.85 Å) and two longer (2.89 Å) Pd–Pd bond lengths. There are one shorter (2.52 Å) and three longer (2.62 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Hf, two equivalent Pd, and four Ge atoms. Both Pd–Pd bond lengths are 2.92 Å. There are a spread of Pd–Ge bond distances ranging from 2.54–2.67 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to seven Hf, one Pd, and four Ge atoms. There are one shorter (2.52 Å) and three longer (2.56 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Hf and five Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Hf and three Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Pd atoms.
DOI: 10.17188/1192669
title: Materials Data on Y3CuSnS7 by Materials Project

description: Y3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.15 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Y3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Cu1+ atom.
DOI: 10.17188/1192670
title: Materials Data on SnAu by Materials Project

description: AuSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded in a 6-coordinate geometry to two equivalent Au and six equivalent Sn atoms. Both Au–Au bond lengths are 2.83 Å. All Au–Sn bond lengths are 2.92 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Au atoms.
DOI: 10.17188/1192671
title: Materials Data on Pr2SiTeO4 by Materials Project

description: Pr2SiTeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four equivalent Te2- and six O2- atoms. There are two shorter (3.39 Å) and two longer (3.71 Å) Pr–Te bond lengths. There are two shorter (2.55 Å) and four longer (2.56 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three equivalent Te2- and six O2- atoms. There are a spread of Pr–Te bond distances ranging from 3.21–3.41 Å. There are a spread of Pr–O bond distances ranging from 2.50–2.64 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. Te2- is bonded in a 1-coordinate geometry to seven Pr3+ and ten O2- atoms. There are a spread of Te–O bond distances ranging from 3.36–3.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+, one Si4+, and three equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and two equivalent Te2- atoms.
DOI: 10.17188/1192672
title: Materials Data on Y5Ge3 by Materials Project

description: Y5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to five equivalent Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.93–3.47 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Y–Ge bond lengths are 3.08 Å. Ge is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1192673
title: Materials Data on Nd3RuO7 by Materials Project

description: Nd3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Nd–O bond distances ranging from 2.31–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.74 Å) Nd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru5+ atom.
DOI: 10.17188/1192674
title: Materials Data on RbAg2SbS4 by Materials Project

description: RbAg2SbS4 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.53 Å. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.74 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. All Sb–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+, two equivalent Ag1+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SRb2Ag2Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Ag1+, and one Sb5+ atom.
DOI: 10.17188/1192675
title: Materials Data on Sr5Ge3 by Materials Project

description: Sr5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Ge atoms to form a mixture of distorted face, edge, and corner-sharing SrGe5 trigonal bipyramids. There are a spread of Sr–Ge bond distances ranging from 3.29–3.48 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Ge atoms. All Sr–Ge bond lengths are 3.29 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sr and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.
DOI: 10.17188/1192676
title: Materials Data on UN2 by Materials Project

description: UN2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All U–N bond lengths are 2.29 Å. N3- is bonded to four equivalent U6+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra.
DOI: 10.17188/1192677
title: Materials Data on ErGe2Pt by Materials Project

description: ErPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.20 Å) and two longer (3.33 Å) Er–Pt bond lengths. There are six shorter (3.00 Å) and two longer (3.07 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Er–Pt bond lengths are 3.25 Å. There are a spread of Er–Ge bond distances ranging from 3.23–3.46 Å. Pt is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Er, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.43 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.41 Å.
DOI: 10.17188/1192679
title: Materials Data on Ta2ZnO6 by Materials Project

description: ZnTa2O6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–O bond distances ranging from 1.95–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Zn2+ atom.
DOI: 10.17188/1192680
title: Materials Data on Nb3Cr3C by Materials Project

description: Nb3Cr3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent C atoms. There are two shorter (2.82 Å) and four longer (2.94 Å) Nb–Cr bond lengths. Both Nb–C bond lengths are 2.19 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six Cr atoms to form distorted CrNb6Cr6 cuboctahedra that share corners with nine CrNb6Cr6 cuboctahedra, corners with three equivalent CNb6 octahedra, faces with thirteen CrNb6Cr6 cuboctahedra, and faces with three equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.47 Å) and three longer (2.57 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, edges with six equivalent CNb6 octahedra, and faces with fourteen CrNb6Cr6 cuboctahedra. C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, corners with six equivalent CNb6 octahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with six equivalent CrNb6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.
DOI: 10.17188/1192681
title: Materials Data on YSO4F by Materials Project

description: Y(SO4)F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.60 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Y–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one S6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1192682
title: Materials Data on Li15Ge4 by Materials Project

description: Li15Ge4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three equivalent Ge atoms. There are one shorter (2.76 Å) and one longer (2.81 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 2.64–2.83 Å. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Ge atoms to form distorted LiLi8Ge4 cuboctahedra that share corners with eight equivalent GeLi12 cuboctahedra, edges with eight equivalent LiLi8Ge4 cuboctahedra, and faces with four equivalent GeLi12 cuboctahedra. All Li–Ge bond lengths are 2.89 Å. Ge is bonded to twelve Li atoms to form distorted GeLi12 cuboctahedra that share corners with six equivalent LiLi8Ge4 cuboctahedra, edges with six equivalent GeLi12 cuboctahedra, faces with three equivalent LiLi8Ge4 cuboctahedra, and faces with five equivalent GeLi12 cuboctahedra.
DOI: 10.17188/1192683
title: Materials Data on CsPr(PO3)4 by Materials Project

description: CsPrP4O12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.53 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.59 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms.
DOI: 10.17188/1192685
title: Materials Data on K2Li3GaO4 by Materials Project

description: K2Li3GaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.00 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.11 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 1.98–2.29 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ga–O bond distances ranging from 1.88–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five K1+, two Li1+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, four Li1+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Ga3+ atom.
DOI: 10.17188/1192686
title: Materials Data on Sr5As3O12F by Materials Project

description: Sr5As3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.54–2.89 Å. The Sr–F bond length is 2.49 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 2.58–3.01 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1192687
title: Materials Data on BeO by Materials Project

description: BeO is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form corner-sharing BeO4 tetrahedra. All Be–O bond lengths are 1.66 Å. O2- is bonded to four equivalent Be2+ atoms to form corner-sharing OBe4 tetrahedra.