cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199435
title: Materials Data on Hg3Cl4O by Materials Project

description: Hg3OCl4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to one O2- and three Cl1- atoms. The Hg–O bond length is 2.10 Å. There are a spread of Hg–Cl bond distances ranging from 2.34–3.15 Å. O2- is bonded in a trigonal planar geometry to three equivalent Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1199436
title: Materials Data on Bi2TeO5 by Materials Project

description: Bi2TeO5 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one Bi2TeO5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.46 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.07 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1199437
title: Materials Data on Ti3(BiO3)4 by Materials Project

description: Bi4Ti3O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.89 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form distorted BiO12 cuboctahedra that share corners with eight equivalent BiO12 cuboctahedra, faces with five equivalent BiO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.51–2.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1199438
title: Materials Data on CsMnCl3 by Materials Project

description: CsMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.84 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.83 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent MnCl6 octahedra, faces with eight CsCl12 cuboctahedra, and faces with six MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.70–3.80 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with two MnCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Mn–Cl bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Cl bond lengths are 2.56 Å. In the third Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.55 Å) and three longer (2.56 Å) Mn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two Mn2+ atoms.
DOI: 10.17188/1199439
title: Materials Data on NaBrO3 by Materials Project

description: NaBrO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.45 Å) and three longer (2.54 Å) Na–O bond lengths. O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Br5+ atom. The O–Br bond length is 1.69 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.
DOI: 10.17188/1199440
title: Materials Data on DyCu by Materials Project

description: DyCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Dy–Cu bond lengths are 3.00 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1199441
title: Materials Data on Bi2Pt2O7 by Materials Project

description: Bi2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Pt–O bond lengths are 2.06 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.56 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1199442
title: Materials Data on Rb4YbI6 by Materials Project

description: Rb4YbI6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent I1- atoms. All Rb–I bond lengths are 3.67 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. There are a spread of Rb–I bond distances ranging from 3.82–4.00 Å. Yb2+ is bonded in an octahedral geometry to six equivalent I1- atoms. All Yb–I bond lengths are 3.15 Å. I1- is bonded to five Rb1+ and one Yb2+ atom to form a mixture of distorted edge, face, and corner-sharing IRb5Yb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1199443
title: Materials Data on KFeBr3 by Materials Project

description: KFeBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.51 Å. Fe2+ is bonded to six Br1- atoms to form edge-sharing FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.51–2.76 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Fe2+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Fe2+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three equivalent Fe2+ atoms.
DOI: 10.17188/1199444
title: Materials Data on Bi(BO2)3 by Materials Project

description: BiB3O6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. 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 1.35–1.41 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom.
DOI: 10.17188/1199445
title: Materials Data on Rb2PtCl6 by Materials Project

description: Rb2PtCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent PtCl6 octahedra. All Rb–Cl bond lengths are 3.61 Å. Pt4+ is bonded to six equivalent Cl1- atoms to form PtCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Pt–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Pt4+ atom.
DOI: 10.17188/1199446
title: Materials Data on Ge(Bi3O5)4 by Materials Project

description: Bi12GeO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.80 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ge4+ and three equivalent Bi3+ atoms to form distorted corner-sharing OGeBi3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1199447
title: Materials Data on Cu2HgI4 by Materials Project

description: Cu2HgI4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four equivalent CuI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) Cu–I bond lengths. Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with eight equivalent CuI4 tetrahedra. There are one shorter (2.88 Å) and three longer (2.89 Å) Hg–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom.
DOI: 10.17188/1199448
title: Materials Data on Hg2BrN by Materials Project

description: Hg2NBr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent N3- and four Br1- atoms. Both Hg–N bond lengths are 2.11 Å. There are two shorter (3.39 Å) and two longer (3.48 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.08 Å. N3- is bonded to four Hg2+ atoms to form corner-sharing NHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a hexagonal planar geometry to six equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1199449
title: Materials Data on PAuCl4 by Materials Project

description: Cl3PAuCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cl3PAuCl clusters. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.24 Å. The Au–Cl bond length is 2.30 Å. P5+ is bonded in a tetrahedral geometry to one Au1- and three Cl1- atoms. All P–Cl bond lengths are 2.02 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1199450
title: Materials Data on Bi4B2O9 by Materials Project

description: Bi4B2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–3.02 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.89 Å. In the third Bi3+ site, Bi3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Bi–O bond distances ranging from 2.32–2.69 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent BiO7 pentagonal bipyramids, an edgeedge with one BiO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 78°. There are a spread of Bi–O bond distances ranging from 2.19–2.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms.
DOI: 10.17188/1199451
title: Materials Data on Sr2Bi2O5 by Materials Project

description: Sr2Bi2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share edges with two equivalent SrO7 pentagonal bipyramids and edges with four equivalent SrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share edges with four equivalent SrO7 pentagonal bipyramids and edges with two equivalent SrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.59 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.08 Å) and one longer (2.17 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.08 Å) and one longer (2.15 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Bi3+ atoms.
DOI: 10.17188/1199452
title: Materials Data on Hg5(ClO2)2 by Materials Project

description: Hg5(O2Cl)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.11 Å. There are a spread of Hg–Cl bond distances ranging from 2.98–3.23 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.79 Å) Hg–O bond lengths. Both Hg–Cl bond lengths are 3.38 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Hg–O bond lengths are 2.32 Å. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.
DOI: 10.17188/1199453
title: Materials Data on PrAl4 by Materials Project

description: PrAl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.29 Å) and eight longer (3.56 Å) Pr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are one shorter (2.54 Å) and four longer (2.66 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Pr and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing AlPr4Al8 cuboctahedra. All Al–Al bond lengths are 3.04 Å.
DOI: 10.17188/1199454
title: Materials Data on Zn(IO3)2 by Materials Project

description: Zn(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1199455
title: Materials Data on Li5CrCl8 by Materials Project

description: Li5CrCl8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent CrCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–Cl bond distances ranging from 2.50–2.68 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with two equivalent CrCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are two shorter (2.54 Å) and four longer (2.58 Å) Li–Cl bond lengths. Cr3+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share edges with ten LiCl6 octahedra. All Cr–Cl bond lengths are 2.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr3+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Cr3+ atom to form a mixture of edge and corner-sharing ClLi4Cr square pyramids. In the third Cl1- site, Cl1- is bonded to five Li1+ atoms to form a mixture of edge and corner-sharing ClLi5 square pyramids.