cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201436
title: Materials Data on Cu(IO3)2 by Materials Project

description: Cu(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.73 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.17188/1201437
title: Materials Data on H5N2F by Materials Project

description: NH2NH3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight ammonia molecules and four NH3F ribbons oriented in the (1, 0, 0) direction. In each NH3F ribbon, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. All N–H bond lengths are 1.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.64 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.64 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.66 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three H1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1201438
title: Materials Data on Sb2I2F11 by Materials Project

description: Sb2I2F11 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two Sb2I2F11 ribbons oriented in the (-1, 0, 1) direction. Sb+0.50+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Sb–F bond distances ranging from 1.90–2.07 Å. I5+ is bonded in a distorted linear geometry to one I5+ and one F1- atom. The I–I bond length is 2.62 Å. The I–F bond length is 2.78 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.50+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Sb+0.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+0.50+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.50+ atom.
DOI: 10.17188/1201439
title: Materials Data on SbXeF9 by Materials Project

description: XeSbF9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeSbF9 clusters. Xe is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Xe–F bond distances ranging from 1.97–2.42 Å. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.01 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1201441
title: Materials Data on UCl5 by Materials Project

description: UCl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two uranium chloride (ucl4) molecules.
DOI: 10.17188/1201442
title: Materials Data on K2SbCl5 by Materials Project

description: K2SbCl5 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 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.74 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with two equivalent KCl7 pentagonal bipyramids, corners with three equivalent SbCl5 square pyramids, an edgeedge with one KCl7 pentagonal bipyramid, and edges with two equivalent SbCl5 square pyramids. There are a spread of K–Cl bond distances ranging from 3.21–3.40 Å. Sb3+ is bonded to five Cl1- atoms to form SbCl5 square pyramids that share corners with three equivalent KCl7 pentagonal bipyramids and edges with two equivalent KCl7 pentagonal bipyramids. There are a spread of Sb–Cl bond distances ranging from 2.43–2.75 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded to three K1+ and one Sb3+ atom to form distorted ClK3Sb tetrahedra that share corners with five equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the third Cl1- site, Cl1- is bonded to four K1+ and one Sb3+ atom to form distorted ClK4Sb trigonal bipyramids that share corners with five equivalent ClK3Sb tetrahedra, corners with two equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom.
DOI: 10.17188/1201443
title: Materials Data on K2PtBr4 by Materials Project

description: K2PtBr4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All K–Br bond lengths are 3.48 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pt–Br bond lengths are 2.47 Å. Br1- is bonded to four equivalent K1+ and one Pt2+ atom to form a mixture of distorted edge, corner, and face-sharing BrK4Pt square pyramids.
DOI: 10.17188/1201444
title: Materials Data on BSBr by Materials Project

description: BSBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclo-1,3,5-trithia-2,4,6-triborane, 2,4,6-tribromo- molecules. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. Both B–S bond lengths are 1.80 Å. The B–Br bond length is 1.93 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two S2- and one Br1- atom. There is one shorter (1.80 Å) and one longer (1.81 Å) B–S bond length. The B–Br bond length is 1.93 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1201445
title: Materials Data on LuSBr by Materials Project

description: LuSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LuSBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing LuS4Br2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.67 Å) and two longer (2.69 Å) Lu–S bond lengths. Both Lu–Br bond lengths are 2.77 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Lu3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Lu3+ atoms.
DOI: 10.17188/1201447
title: Materials Data on CuCO3 by Materials Project

description: CuCO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.22 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.33 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1201448
title: Materials Data on CsTcO4 by Materials Project

description: CsTcO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.36 Å. Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Tc–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Tc7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tc7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Tc7+ atom.
DOI: 10.17188/1201449
title: Materials Data on Bi2TeO6 by Materials Project

description: Bi2TeO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.46 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.90 Å) and four longer (2.00 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1201450
title: Materials Data on TlCdI3 by Materials Project

description: TlCdI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. There are a spread of Cd–I bond distances ranging from 2.92–3.09 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.55–3.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cd2+ and one Tl1+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1201451
title: Materials Data on Au2O3 by Materials Project

description: Au2O3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 1.99–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Au3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Au3+ atoms.
DOI: 10.17188/1201452
title: Materials Data on Ba(TeO3)2 by Materials Project

description: BaTe2O6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.07 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent TeO5 square pyramids. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.95 Å) and two longer (1.97 Å) Te–O bond length. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are one shorter (1.85 Å) and four longer (2.15 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te5+ atom.
DOI: 10.17188/1201453
title: Materials Data on Ga2TeS2 by Materials Project

description: Ga2TeS2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ga3+ is bonded to one Te2- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing GaTeS3 tetrahedra. The Ga–Te bond length is 2.59 Å. There are one shorter (2.32 Å) and two longer (2.37 Å) Ga–S bond lengths. Te2- is bonded in a water-like geometry to two equivalent Ga3+ atoms. S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1201455
title: Materials Data on PBr3 by Materials Project

description: PBr3 is Ammonia-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four phosphorus tribromide molecules. P3+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. All P–Br bond lengths are 2.25 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P3+ atom.
DOI: 10.17188/1201456
title: Materials Data on P3Au2 by Materials Project

description: Au2P3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Au+0.50+ sites. In the first Au+0.50+ site, Au+0.50+ is bonded in a distorted linear geometry to four P+0.33- atoms. There are two shorter (2.37 Å) and two longer (3.08 Å) Au–P bond lengths. In the second Au+0.50+ site, Au+0.50+ is bonded in a linear geometry to two equivalent P+0.33- atoms. Both Au–P bond lengths are 2.37 Å. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to two equivalent Au+0.50+ and three P+0.33- atoms. There are two shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded to two Au+0.50+ and two P+0.33- atoms to form corner-sharing PP2Au2 tetrahedra. The P–P bond length is 2.22 Å.
DOI: 10.17188/1201457
title: Materials Data on CsCrI3 by Materials Project

description: CsCrI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent CrI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent CrI6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (4.13 Å) and six longer (4.25 Å) Cs–I bond lengths. Cr2+ is bonded to six equivalent I1- atoms to form CrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent CrI6 octahedra. All Cr–I bond lengths are 2.88 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1201458
title: Materials Data on SrCu5 by Materials Project

description: SrCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (3.05 Å) and twelve longer (3.31 Å) Sr–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Sr and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuSr4Cu8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Sr and six equivalent Cu atoms.
DOI: 10.17188/1201459
title: Materials Data on CsAlCl4 by Materials Project

description: CsAlCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.70–4.04 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Al3+ atom.
DOI: 10.17188/1201460
title: Materials Data on Ba7(BIr)12 by Materials Project

description: Ba7(IrB)12 is alpha Pu-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to one Ir and two equivalent B atoms. The Ba–Ir bond length is 3.14 Å. Both Ba–B bond lengths are 3.15 Å. In the second Ba site, Ba is bonded in a distorted cuboctahedral geometry to six equivalent Ir and six equivalent B atoms. All Ba–Ir bond lengths are 3.58 Å. All Ba–B bond lengths are 3.51 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two Ba and four B atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 4-coordinate geometry to three Ba and four Ir atoms. In the second B site, B is bonded in a 5-coordinate geometry to four Ir and one B atom. The B–B bond length is 1.83 Å.
DOI: 10.17188/1201461
title: Materials Data on Ca9Zn4Bi9 by Materials Project

description: Ca9Zn4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Zn and six Bi atoms. Both Ca–Zn bond lengths are 3.61 Å. There are two shorter (3.28 Å) and four longer (3.38 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded to six Bi atoms to form a mixture of edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–Bi bond distances ranging from 3.25–3.46 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to one Zn and six Bi atoms. The Ca–Zn bond length is 3.31 Å. There are a spread of Ca–Bi bond distances ranging from 3.32–3.44 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Zn and five Bi atoms. Both Ca–Zn bond lengths are 3.22 Å. There are a spread of Ca–Bi bond distances ranging from 3.20–3.33 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to four Zn and five Bi atoms. There are two shorter (3.23 Å) and two longer (3.57 Å) Ca–Zn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.27–3.36 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.79–3.11 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.82–2.93 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Zn atoms. In the second Bi site, Bi is bonded to six Ca and one Zn atom to form a mixture of distorted edge and corner-sharing BiCa6Zn pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Zn atoms. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Zn atoms. In the fifth Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Zn atoms.