cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201412
title: Materials Data on RbMgCl3 by Materials Project

description: RbMgCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent MgCl6 octahedra. There are six shorter (3.60 Å) and six longer (3.65 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent MgCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with six equivalent MgCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.60 Å) and six longer (3.72 Å) Rb–Cl bond lengths. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MgCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1201413
title: Materials Data on KTlF4 by Materials Project

description: KTlF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one TlF7 pentagonal bipyramid, edges with two equivalent KF8 hexagonal bipyramids, and edges with six TlF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.59–2.95 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to seven F1- atoms to form TlF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent TlF7 pentagonal bipyramids, edges with three equivalent KF8 hexagonal bipyramids, and an edgeedge with one TlF7 pentagonal bipyramid. There are a spread of Tl–F bond distances ranging from 2.14–2.40 Å. In the second Tl3+ site, Tl3+ is bonded to seven F1- atoms to form TlF7 pentagonal bipyramids that share corners with five TlF7 pentagonal bipyramids, edges with three equivalent KF8 hexagonal bipyramids, and an edgeedge with one TlF7 pentagonal bipyramid. There are a spread of Tl–F bond distances ranging from 2.22–2.35 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two Tl3+ atoms to form distorted FK2Tl2 tetrahedra that share corners with six FK2Tl2 tetrahedra and edges with two equivalent FK3Tl tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tl3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded to three K1+ and one Tl3+ atom to form distorted FK3Tl tetrahedra that share corners with eight FK2Tl2 tetrahedra and an edgeedge with one FK3Tl tetrahedra. In the fifth F1- site, F1- is bonded to three K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing FK3Tl tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tl3+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Tl3+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tl3+ atoms.
DOI: 10.17188/1201414
title: Materials Data on Ce2O3 by Materials Project

description: Ce2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with six equivalent OCe6 octahedra, corners with six equivalent OCe4 tetrahedra, edges with three equivalent OCe6 octahedra, and edges with three equivalent OCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. In the second O2- site, O2- is bonded to six equivalent Ce3+ atoms to form OCe6 octahedra that share corners with twelve equivalent OCe4 tetrahedra, edges with six equivalent OCe6 octahedra, and edges with six equivalent OCe4 tetrahedra.
DOI: 10.17188/1201415
title: Materials Data on RbTlF4 by Materials Project

description: RbTlF4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.21 Å. Tl3+ is bonded to six F1- atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Tl–F bond distances ranging from 2.10–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Tl3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1201416
title: Materials Data on KSb4F13 by Materials Project

description: KSb4F13 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.72 Å) and four longer (3.01 Å) K–F bond lengths. Sb3+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.54 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a tetrahedral geometry to four equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1201417
title: Materials Data on Sb2IF15 by Materials Project

description: Sb2F11IF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four IF4 clusters and four Sb2F11 clusters. In each IF4 cluster, I5+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) I–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.88–2.08 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms.
DOI: 10.17188/1201418
title: Materials Data on AuBr3 by Materials Project

description: AuBr3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tribromogold molecules. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.44–2.52 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.45–2.54 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Au3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Au3+ atoms.
DOI: 10.17188/1201419
title: Materials Data on CsSnBr3 by Materials Project

description: CsSnBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SnBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Sn2+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share corners with six equivalent SnBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Br bond lengths are 2.94 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1201420
title: Materials Data on CrI2 by Materials Project

description: I2Cr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one I2Cr sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded to six equivalent I1- atoms to form edge-sharing CrI6 octahedra. There are four shorter (2.74 Å) and two longer (3.37 Å) Cr–I bond lengths. I1- is bonded in a 3-coordinate geometry to three equivalent Cr2+ atoms.
DOI: 10.17188/1201421
title: Materials Data on Ge(BrF5)2 by Materials Project

description: Ge(BrF5)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Ge(BrF5)2 ribbons oriented in the (1, 0, 0) direction. Ge is bonded in an octahedral geometry to six F atoms. There is two shorter (1.76 Å) and four longer (1.89 Å) Ge–F bond length. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.78–2.20 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Ge and one Br atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to one Ge and one Br atom. In the fifth F site, F is bonded in a single-bond geometry to one Ge atom.
DOI: 10.17188/1201422
title: Materials Data on Mg(SbO2)2 by Materials Project

description: MgSb2O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are four shorter (2.09 Å) and two longer (2.15 Å) Mg–O bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (2.03 Å) Sb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Sb3+ atom.
DOI: 10.17188/1201423
title: Materials Data on Tl5SbO5 by Materials Project

description: Tl5SbO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.51 Å) and two longer (2.60 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–3.12 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.46–2.91 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.48–2.62 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–3.15 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Tl1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to three Tl1+ and one Sb5+ atom to form distorted corner-sharing OTl3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded to three Tl1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OTl3Sb tetrahedra.
DOI: 10.17188/1201425
title: Materials Data on MgCu2O3 by Materials Project

description: MgCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids.
DOI: 10.17188/1201426
title: Materials Data on LiAg3O2 by Materials Project

description: LiAg3O2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.16 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.16 Å. O2- is bonded to two equivalent Li1+ and three Ag1+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ag3 trigonal bipyramids.
DOI: 10.17188/1201427
title: Materials Data on Tl6Si2O7 by Materials Project

description: Tl6Si2O7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.46–3.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.52–2.54 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Tl1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Si4+ atom.
DOI: 10.17188/1201428
title: Materials Data on Sb6S2O15 by Materials Project

description: Sb6O7(SO4)2 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.40 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.28 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.34 Å. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1201432
title: Materials Data on IrO2 by Materials Project

description: IrO2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (1.98 Å) and four longer (2.02 Å) Ir–O bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Ir4+ atoms.
DOI: 10.17188/1201433
title: Materials Data on As2SO6 by Materials Project

description: As2SO6 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of one As2SO6 sheet oriented in the (0, 1, 0) direction. As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.95 Å. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one S2+ atom.
DOI: 10.17188/1201434
title: Materials Data on Li2TeO3 by Materials Project

description: Li2TeO3 is Clathrate-derived structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Li2TeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted edge-sharing OLi3Te trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Te4+ atom.
DOI: 10.17188/1201435
title: Materials Data on SrAl by Materials Project

description: AlSr is delta Molybdenum Boride-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Sr–Al bond distances ranging from 3.36–3.61 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Al atoms. There are a spread of Sr–Al bond distances ranging from 3.11–3.64 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.43 Å) and three longer (3.44 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Sr–Al bond distances ranging from 3.31–3.74 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to seven Sr atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.85 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six Sr and three Al atoms. Both Al–Al bond lengths are 2.73 Å.