cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201899
title: Materials Data on Zr3N4 by Materials Project

description: Zr3N4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Zr–N bond distances ranging from 2.10–2.37 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.76 Å. In the third Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Zr–N bond distances ranging from 2.12–2.41 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four equivalent NZr4 trigonal pyramids, edges with two equivalent NZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three equivalent NZr6 octahedra, corners with four equivalent NZr4 tetrahedra, corners with two equivalent NZr4 trigonal pyramids, and edges with three equivalent NZr6 octahedra. The corner-sharing octahedra tilt angles range from 10–37°. In the third N3- site, N3- is bonded to six Zr4+ atoms to form distorted NZr6 octahedra that share a cornercorner with one NZr4 tetrahedra, corners with three equivalent NZr4 trigonal pyramids, edges with four equivalent NZr6 octahedra, edges with two equivalent NZr4 tetrahedra, and edges with three equivalent NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms.
DOI: 10.17188/1201900
title: Materials Data on Sb4Br2O5 by Materials Project

description: Sb4O5Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb4O5Br2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.11 Å. The Sb–Br bond length is 3.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sb3+ atoms. Br1- is bonded in a 1-coordinate geometry to one Sb3+ atom.
DOI: 10.17188/1201901
title: Materials Data on InClO by Materials Project

description: InOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one InOCl sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing InCl2O4 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two shorter (2.17 Å) and two longer (2.26 Å) In–O bond lengths. Both In–Cl bond lengths are 2.55 Å. O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.
DOI: 10.17188/1201902
title: Materials Data on InBrO by Materials Project

description: InOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one InOBr sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing InBr2O4 octahedra. The corner-sharing octahedral tilt angles are 36°. There are two shorter (2.17 Å) and two longer (2.28 Å) In–O bond lengths. Both In–Br bond lengths are 2.71 Å. O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.
DOI: 10.17188/1201903
title: Materials Data on Li2Si by Materials Project

description: Li2Si crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal non-coplanar geometry to six equivalent Si atoms. There are three shorter (2.61 Å) and three longer (2.95 Å) Li–Si bond lengths. In the second Li site, Li is bonded to four equivalent Si atoms to form a mixture of distorted corner and edge-sharing LiSi4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.79 Å) Li–Si bond lengths. Si is bonded in a 11-coordinate geometry to ten Li and one Si atom. The Si–Si bond length is 2.29 Å.
DOI: 10.17188/1201904
title: Materials Data on RbCoCl3 by Materials Project

description: RbCoCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent CoCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent CoCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.58 Å) and six longer (3.68 Å) Rb–Cl bond lengths. Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. All Co–Cl bond lengths are 2.43 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1201905
title: Materials Data on BiI by Materials Project

description: BiI crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight BiI ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Bi–I bond lengths. In the second Bi1+ site, Bi1+ is bonded in a single-bond geometry to one I1- atom. The Bi–I bond length is 3.82 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to three Bi1+ atoms.
DOI: 10.17188/1201906
title: Materials Data on Bi6Br7 by Materials Project

description: Bi6Br7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are nine inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.39 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are one shorter (3.43 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form distorted BiBr7 pentagonal bipyramids that share a cornercorner with one BiBr6 octahedra and edges with two equivalent BiBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–Br bond distances ranging from 2.78–3.29 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to one Br1- atom. The Bi–Br bond length is 3.24 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form edge-sharing BiBr7 pentagonal bipyramids. There are a spread of Bi–Br bond distances ranging from 2.76–3.13 Å. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr7 pentagonal bipyramid and an edgeedge with one BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.78–3.06 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.42 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. There are two shorter (3.60 Å) and two longer (3.63 Å) Bi–Br bond lengths. In the ninth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted L-shaped geometry to two equivalent Br1- atoms. Both Bi–Br bond lengths are 3.62 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to four Bi+1.17+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.17+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two Bi+1.17+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+1.17+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi+1.17+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms.
DOI: 10.17188/1201907
title: Materials Data on CrB4 by Materials Project

description: CrB4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cr6+ is bonded to twelve equivalent B+1.50- atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. There are four shorter (2.09 Å) and eight longer (2.21 Å) Cr–B bond lengths. B+1.50- is bonded in a 7-coordinate geometry to three equivalent Cr6+ and four equivalent B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.85 Å.
DOI: 10.17188/1201908
title: Materials Data on H3OF by Materials Project

description: H3OF crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two H3OF sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.43 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.44 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. F1- is bonded in a trigonal planar geometry to three H1+ atoms.
DOI: 10.17188/1201909
title: Materials Data on KTlO by Materials Project

description: KTlO is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two KTlO sheets oriented in the (1, 0, 0) direction. K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are two shorter (2.70 Å) and one longer (2.76 Å) K–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.38 Å) and two longer (2.48 Å) Tl–O bond lengths. O2- is bonded to three equivalent K1+ and three equivalent Tl1+ atoms to form edge-sharing OK3Tl3 octahedra.
DOI: 10.17188/1201910
title: Materials Data on As2S2F3 by Materials Project

description: As2S2F3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two As2S2F3 ribbons oriented in the (0, 0, 1) direction. there are three inequivalent As+3.50+ sites. In the first As+3.50+ site, As+3.50+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.20 Å) and one longer (2.42 Å) As–S bond lengths. In the second As+3.50+ site, As+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) As–S bond lengths. In the third As+3.50+ site, As+3.50+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent As+3.50+, one S2-, and one F1- atom. The S–S bond length is 2.01 Å. The S–F bond length is 3.00 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one As+3.50+, one S2-, and one F1- atom. The S–F bond length is 3.02 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two As+3.50+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As+3.50+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As+3.50+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As+3.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As+3.50+ atom.
DOI: 10.17188/1201911
title: Materials Data on CsHgBr3 by Materials Project

description: CsHgBr3 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 HgBr6 octahedra. All Cs–Br bond lengths are 4.03 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.85 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1201912
title: Materials Data on Al2CuO4 by Materials Project

description: CuAl2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cu–O bond lengths are 1.97 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.93 Å. O2- is bonded to one Cu2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra.
DOI: 10.17188/1201913
title: Materials Data on ZrAl2 by Materials Project

description: ZrAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Al atoms. There are three shorter (3.26 Å) and one longer (3.27 Å) Zr–Zr bond lengths. There are nine shorter (3.11 Å) and three longer (3.14 Å) Zr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Zr and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlZr6Al6 cuboctahedra. All Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six equivalent Zr and six Al atoms to form a mixture of corner, edge, and face-sharing AlZr6Al6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.71 Å) Al–Al bond lengths.
DOI: 10.17188/1201914
title: Materials Data on AsH3 by Materials Project

description: AsH3 crystallizes in the cubic P4_232 space group. The structure is three-dimensional. As3- is bonded in a 6-coordinate geometry to six equivalent H1+ atoms. All As–H bond lengths are 2.14 Å. H1+ is bonded in a single-bond geometry to two equivalent As3- and one H1+ atom. The H–H bond length is 0.84 Å.
DOI: 10.17188/1201915
title: Materials Data on Pd(S3N)2 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: 10.17188/1201916
title: Materials Data on USeO5 by Materials Project

description: UO2SeO3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one UO2SeO3 sheet oriented in the (0, 0, 1) direction. U6+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Se4+ atom.
DOI: 10.17188/1201917
title: Materials Data on BPS4 by Materials Project

description: BPS4 is Silicon Disuphide-derived structured and crystallizes in the orthorhombic I222 space group. The structure is one-dimensional and consists of two BPS4 ribbons oriented in the (1, 0, 0) direction. B3+ is bonded to four equivalent S2- atoms to form BS4 tetrahedra that share edges with two equivalent PS4 tetrahedra. All B–S bond lengths are 1.94 Å. P5+ is bonded to four equivalent S2- atoms to form distorted PS4 tetrahedra that share edges with two equivalent BS4 tetrahedra. All P–S bond lengths are 2.06 Å. S2- is bonded in an L-shaped geometry to one B3+ and one P5+ atom.
DOI: 10.17188/1201918
title: Materials Data on AuI by Materials Project

description: AuI crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of two AuI ribbons oriented in the (1, 1, 0) direction. Au1+ is bonded in a distorted linear geometry to two equivalent I1- atoms. Both Au–I bond lengths are 2.63 Å. I1- is bonded in a distorted L-shaped geometry to two equivalent Au1+ atoms.
DOI: 10.17188/1201919
title: Materials Data on SO2 by Materials Project

description: SO2 is Copper structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules. S4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.45 Å. O2- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1201920
title: Materials Data on CCl2O by Materials Project

description: COCl2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen phosgene molecules. C4+ is bonded in a trigonal planar geometry to one O2- and two Cl1- atoms. The C–O bond length is 1.20 Å. There is one shorter (1.73 Å) and one longer (1.75 Å) C–Cl bond length. O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1201921
title: Materials Data on ICl3 by Materials Project

description: ICl3 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ICl3 cluster. I is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of I–Cl bond distances ranging from 2.39–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent I atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1201922
title: Materials Data on BeCo by Materials Project

description: BeCo is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Be–Co bond lengths are 2.24 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Be atoms.
DOI: 10.17188/1201923
title: Materials Data on HfH2 by Materials Project

description: HfH2 is Fluorite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Hf–H bond lengths are 2.05 Å. H is bonded to four equivalent Hf atoms to form a mixture of edge and corner-sharing HHf4 tetrahedra.
DOI: 10.17188/1201924
title: Materials Data on CrBr3 by Materials Project

description: CrBr3 is Bismuth triodide structured and crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of three CrBr3 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six equivalent Br1- atoms to form edge-sharing CrBr6 octahedra. All Cr–Br bond lengths are 2.52 Å. Br1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.
DOI: 10.17188/1201925
title: Materials Data on GaSbCl6 by Materials Project

description: GaSbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four GaSbCl6 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.16–2.27 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.35–2.79 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ga3+ and one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ga3+ and one Sb3+ atom.