cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298465
title: Materials Data on LiCuCSO7 by Materials Project

description: LiCuCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.78 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom.
DOI: 10.17188/1298466
title: Materials Data on SrLaCl5 by Materials Project

description: SrLaCl5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded to six Cl1- atoms to form edge-sharing SrCl6 octahedra. There are a spread of Sr–Cl bond distances ranging from 2.87–3.05 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.03 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one La3+ atom.
DOI: 10.17188/1298467
title: Materials Data on Ho2TiO5 by Materials Project

description: Ho2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 hexagonal pyramids that share corners with two equivalent HoO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five HoO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.27–2.38 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 hexagonal pyramids that share corners with two equivalent HoO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven HoO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.34–2.36 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four HoO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four HoO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with nine OHo4 tetrahedra and edges with five OHo3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Ho3+ and two equivalent Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with six OHo4 tetrahedra and edges with five OHo3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with nine OHo4 tetrahedra and edges with four OHo3Ti tetrahedra.
DOI: 10.17188/1298468
title: Materials Data on Li3SiBiCO7 by Materials Project

description: Li3SiCBiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1298469
title: Materials Data on Ba3(YI6)2 by Materials Project

description: Ba3(YI6)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ba–I bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded to twelve I1- atoms to form distorted BaI12 cuboctahedra that share corners with two equivalent BaI12 cuboctahedra, edges with five equivalent BaI12 cuboctahedra, edges with four equivalent YI7 pentagonal bipyramids, and faces with two equivalent YI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.90–4.04 Å. Y3+ is bonded to seven I1- atoms to form distorted YI7 pentagonal bipyramids that share edges with four equivalent BaI12 cuboctahedra, an edgeedge with one YI7 pentagonal bipyramid, and faces with two equivalent BaI12 cuboctahedra. There are a spread of Y–I bond distances ranging from 3.07–3.21 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing IBa2Y2 tetrahedra. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1298470
title: Materials Data on Zr(MnSn)6 by Materials Project

description: ZrMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to eight Sn atoms to form distorted edge-sharing ZrSn8 hexagonal bipyramids. There are two shorter (2.94 Å) and six longer (3.12 Å) Zr–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six equivalent Mn atoms.
DOI: 10.17188/1298471
title: Materials Data on Sr3La2Cl12 by Materials Project

description: Sr3La2Cl12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.54 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.19 Å. La3+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.18 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing ClSr2La2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom.
DOI: 10.17188/1298472
title: Materials Data on Sr2LaCl7 by Materials Project

description: Sr2LaCl7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded to seven Cl1- atoms to form distorted SrCl7 pentagonal bipyramids that share a cornercorner with one SrCl7 pentagonal bipyramid, a cornercorner with one LaCl7 pentagonal bipyramid, edges with three equivalent SrCl7 pentagonal bipyramids, and edges with three equivalent LaCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.95–3.08 Å. La3+ is bonded to seven Cl1- atoms to form LaCl7 pentagonal bipyramids that share corners with two equivalent SrCl7 pentagonal bipyramids and edges with six equivalent SrCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.85–2.90 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom.
DOI: 10.17188/1298473
title: Materials Data on LiBi2BO5 by Materials Project

description: LiBBi2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.53 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.42 Å) B–O bond length. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.22–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi3+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra.
DOI: 10.17188/1298474
title: Materials Data on Dy3Sb5O12 by Materials Project

description: Dy3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.60 Å) Dy–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.03 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.22 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Sb3+ atom.
DOI: 10.17188/1298476
title: Materials Data on NaSbCSO7 by Materials Project

description: NaCSbSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.60 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.37 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.45 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sb3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom.
DOI: 10.17188/1298477
title: Materials Data on La(HO)3 by Materials Project

description: La(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one La(OH)3 sheet oriented in the (1, 0, 0) direction. La3+ is bonded to six O2- atoms to form distorted edge-sharing LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.42–2.49 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom.
DOI: 10.17188/1298478
title: Materials Data on Na3SiBiCO7 by Materials Project

description: Na3SiCBiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.99 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1298479
title: Materials Data on LiBiB2O5 by Materials Project

description: LiB2BiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.44 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 1.33–1.44 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.34 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one Bi3+ atom.
DOI: 10.17188/1298480
title: Materials Data on K3MgPCO7 by Materials Project

description: K3MgCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.86 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.91 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.26 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Mg2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Mg2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1298481
title: Materials Data on Cs4Zr3Se14 by Materials Project

description: Cs4Zr3Se14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.19 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven Se+1.14- atoms to form distorted ZrSe7 pentagonal bipyramids that share an edgeedge with one ZrSe7 pentagonal bipyramid and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.58–2.90 Å. In the second Zr4+ site, Zr4+ is bonded to eight Se+1.14- atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.71–2.85 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and two Se+1.14- atoms. There are one shorter (2.44 Å) and one longer (2.91 Å) Se–Se bond lengths. In the second Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Zr4+, and one Se+1.14- atom. In the third Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Zr4+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Zr4+, and one Se+1.14- atom. In the fifth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Zr4+ atoms. In the sixth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr4+ atom. In the seventh Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Zr4+ atoms.