cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202478
title: Materials Data on Na3CrCl6 by Materials Project

description: Na3CrCl6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share corners with twelve equivalent NaCl6 pentagonal pyramids and edges with three equivalent CrCl6 octahedra. All Na–Cl bond lengths are 2.83 Å. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent CrCl6 octahedra, corners with six equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are three shorter (2.79 Å) and three longer (2.91 Å) Na–Cl bond lengths. Cr3+ is bonded to six equivalent Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent NaCl6 pentagonal pyramids, edges with three equivalent NaCl6 octahedra, and faces with two equivalent NaCl6 pentagonal pyramids. All Cr–Cl bond lengths are 2.38 Å. Cl1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Cr3+ atom.
DOI: 10.17188/1202479
title: Materials Data on Al2CdCl8 by Materials Project

description: CdAl2Cl8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CdAl2Cl8 sheet oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with two AlCl4 tetrahedra and edges with two AlCl4 tetrahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.75 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom.
DOI: 10.17188/1202480
title: Materials Data on Rb2CdO2 by Materials Project

description: Rb2CdO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.06 Å. Cd2+ is bonded to four equivalent O2- atoms to form distorted edge-sharing CdO4 trigonal pyramids. There are two shorter (2.23 Å) and two longer (2.33 Å) Cd–O bond lengths. O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1202481
title: Materials Data on Na3AuO2 by Materials Project

description: Na3AuO2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.26 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.03 Å. O2- is bonded to five Na1+ and one Au1+ atom to form a mixture of corner and edge-sharing ONa5Au octahedra. The corner-sharing octahedra tilt angles range from 3–19°.
DOI: 10.17188/1202482
title: Materials Data on Gd2B5 by Materials Project

description: Gd2B5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Gd–B bond distances ranging from 2.62–2.90 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Gd–B bond distances ranging from 2.64–3.05 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Gd and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.83 Å. In the second B site, B is bonded in a 8-coordinate geometry to six Gd and two B atoms. The B–B bond length is 1.66 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Gd and five B atoms. There is one shorter (1.73 Å) and two longer (1.80 Å) B–B bond length. In the fourth B site, B is bonded in a 3-coordinate geometry to six Gd and three B atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Gd and five B atoms.
DOI: 10.17188/1202483
title: Materials Data on TlAuCl4 by Materials Project

description: AuTlCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.44–3.65 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Au3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1202484
title: Materials Data on GeH3Cl by Materials Project

description: GeH3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four chlorogermane molecules. Ge2+ is bonded in a tetrahedral geometry to three H+0.33- and one Cl1- atom. All Ge–H bond lengths are 1.53 Å. The Ge–Cl bond length is 2.22 Å. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Ge2+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Ge2+ atom. Cl1- is bonded in a single-bond geometry to one Ge2+ atom.
DOI: 10.17188/1202485
title: Materials Data on PrCo5 by Materials Project

description: PrCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.91 Å) and twelve longer (3.20 Å) Pr–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. All Co–Co bond lengths are 2.52 Å.
DOI: 10.17188/1202486
title: Materials Data on Ce15B8N25 by Materials Project

description: Ce15B8N25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Ce+3.40+ sites. In the first Ce+3.40+ site, Ce+3.40+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.29–2.97 Å. In the second Ce+3.40+ site, Ce+3.40+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.27–2.82 Å. In the third Ce+3.40+ site, Ce+3.40+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–2.75 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.46 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.46–1.49 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.40+ and one B3+ atom. In the second N3- site, N3- is bonded in an octahedral geometry to six equivalent Ce+3.40+ atoms. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ce+3.40+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.40+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to five Ce+3.40+ and one B3+ atom.
DOI: 10.17188/1202487
title: Materials Data on K2Zn3O4 by Materials Project

description: K2Zn3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent K1+ and three Zn2+ atoms.
DOI: 10.17188/1202488
title: Materials Data on AuSeCl7 by Materials Project

description: AuSeCl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two AuSeCl7 clusters. Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.30–2.35 Å. Se4+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.20–2.96 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au3+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au3+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1202489
title: Materials Data on BaP3Pt2 by Materials Project

description: BaPt2P3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to one Pt2- atom. The Ba–Pt bond length is 3.39 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to four P+0.67+ atoms. There are two shorter (2.34 Å) and two longer (2.38 Å) Pt–P bond lengths. In the second Pt2- site, Pt2- is bonded in a distorted octahedral geometry to two equivalent Ba2+ and four P+0.67+ atoms. There are two shorter (2.37 Å) and two longer (2.46 Å) Pt–P bond lengths. In the third Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four P+0.67+ atoms. There are a spread of Pt–P bond distances ranging from 2.33–2.35 Å. There are three inequivalent P+0.67+ sites. In the first P+0.67+ site, P+0.67+ is bonded in a trigonal planar geometry to three Pt2- atoms. In the second P+0.67+ site, P+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the third P+0.67+ site, P+0.67+ is bonded in a trigonal planar geometry to three Pt2- atoms.
DOI: 10.17188/1202490
title: Materials Data on S5N5Cl by Materials Project

description: N5S5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent N+2.20+ sites. In the first N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.58 Å) N–S bond length. In the second N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the third N+2.20+ site, N+2.20+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+2.20+ and two equivalent Cl1- atoms. There are one shorter (3.25 Å) and one longer (3.41 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+2.20+ and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.78 Å. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.20+ and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.38 Å. Cl1- is bonded in a 10-coordinate geometry to ten S2- atoms.
DOI: 10.17188/1202491
title: Materials Data on Ta2AgF12 by Materials Project

description: Ta2AgF12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta2AgF12 sheet oriented in the (0, 0, 1) direction. Ta5+ is bonded to six F1- atoms to form TaF6 octahedra that share corners with three equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Ta–F bond distances ranging from 1.86–2.05 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent TaF6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Ag–F bond distances ranging from 2.14–2.55 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ta5+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ta5+ and one Ag2+ atom.
DOI: 10.17188/1202492
title: Materials Data on CuAuF5 by Materials Project

description: CuFAuF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four F1- atoms. All Au–F bond lengths are 1.99 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.89–2.10 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Au3+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one Cu2+ atom.
DOI: 10.17188/1202493
title: Materials Data on CsGeI3 by Materials Project

description: CsGeI3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent GeI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.26–4.41 Å. Ge2+ is bonded to six equivalent I1- atoms to form GeI6 octahedra that share corners with six equivalent GeI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.80 Å) and three longer (3.34 Å) Ge–I bond lengths. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1202494
title: Materials Data on HfFeSi2 by Materials Project

description: HfFeSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.92 Å) and two longer (3.05 Å) Hf–Fe bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.87 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Fe and seven Si atoms. All Hf–Fe bond lengths are 2.96 Å. There are a spread of Hf–Si bond distances ranging from 2.65–2.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Hf and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.47 Å. In the second Fe site, Fe is bonded to four Hf, two equivalent Fe, and six Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHf4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.39–2.45 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Hf, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 12-coordinate geometry to four Hf and four equivalent Fe atoms. In the third Si site, Si is bonded in a 7-coordinate geometry to three Hf, three Fe, and one Si atom. The Si–Si bond length is 2.33 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Hf and four equivalent Fe atoms. In the fifth Si site, Si is bonded in a 12-coordinate geometry to four equivalent Hf, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.48 Å.
DOI: 10.17188/1202495
title: Materials Data on UNi5 by Materials Project

description: UNi5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are twelve shorter (2.80 Å) and four longer (2.93 Å) U–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent U and twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.80 Å. In the second Ni site, Ni is bonded to three equivalent U and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiU3Ni9 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.40 Å) Ni–Ni bond lengths.
DOI: 10.17188/1202502
title: Materials Data on Rb3TlO3 by Materials Project

description: Rb3TlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.30 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with five equivalent TlO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.77–3.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.29 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with five equivalent RbO4 trigonal pyramids and an edgeedge with one TlO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.15–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Tl3+ atom.
DOI: 10.17188/1202503
title: Materials Data on Cs3InO3 by Materials Project

description: Cs3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.92–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.