cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269070
title: Materials Data on Dy2Te5O13 by Materials Project

description: Dy2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Dy2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.62 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.78 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.47 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.74 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.54 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Te4+ atom.
DOI: 10.17188/1269071
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1269072
title: Materials Data on Er3SiSe2O10F by Materials Project

description: Er3SiSe2O10F crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- and one F1- atom to form distorted ErO6F pentagonal bipyramids that share a cornercorner with one ErO6F pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, edges with two equivalent ErO6F pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.20–2.47 Å. The Er–F bond length is 2.21 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6F pentagonal bipyramids and edges with two equivalent ErO6F pentagonal bipyramids. All Si–O bond lengths are 1.65 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1269073
title: Materials Data on H24OsC8(NF3)2 by Materials Project

description: FFOs((CH3)4NF)2F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one difluoroosmium molecule, two hydrofluoric acid molecules, and two (CH3)4NF clusters. In each (CH3)4NF cluster, there are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a 1-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.83–1.70 Å. In the second C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.82–1.66 Å. In the third C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.12 Å. There are a spread of C–H bond distances ranging from 1.12–1.72 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted single-bond geometry to one N3- and three H1+ atoms. The C–N bond length is 1.55 Å. There are a spread of C–H bond distances ranging from 0.80–1.75 Å. N3- is bonded in a 2-coordinate geometry to two C+1.25- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one C+1.25- and one F1- atom. The H–F bond length is 1.44 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fifth H1+ site, H1+ is bonded in a water-like geometry to two C+1.25- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the twelfth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two C+1.25- atoms. F1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1269074
title: Materials Data on Pb2CO3F2 by Materials Project

description: Pb2CO3F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.06 Å. There are a spread of Pb–F bond distances ranging from 2.47–2.76 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one C4+ atom. F1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms.
DOI: 10.17188/1269075
title: Materials Data on C37F21 by Materials Project

description: (C)30(CF3)7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six ethyne molecules, fourteen fluoroform molecules, and forty-eight methane molecules.
DOI: 10.17188/1269076
title: Materials Data on KEuPdO3 by Materials Project

description: KEuPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.08 Å. Eu3+ is bonded to seven O2- atoms to form distorted edge-sharing EuO7 hexagonal pyramids. There are a spread of Eu–O bond distances ranging from 2.30–2.59 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, three equivalent Eu3+, and one Pd2+ atom to form distorted OK2Eu3Pd octahedra that share corners with five equivalent OK3Eu2Pd octahedra and edges with eight OK2Eu3Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the second O2- site, O2- is bonded to three equivalent K1+, two equivalent Eu3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK3Eu2Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and two equivalent Pd2+ atoms.
DOI: 10.17188/1269077
title: Materials Data on Sb4RuC6(O3F11)2 by Materials Project

description: Ru(CO)6(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two ruthenium molecules, and four Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.89–2.11 Å. In the second Sb+1.50+ site, Sb+1.50+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+1.50+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom.
DOI: 10.17188/1269078
title: Materials Data on Na2Cu2Si4H4O13 by Materials Project

description: Na2Cu2Si4H4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are two 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 0.99 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269079
title: Materials Data on BaSnHgS4 by Materials Project

description: BaHgSnS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.38 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.81 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.38–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa2SnHg tetrahedra. In the fourth S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa2SnHg trigonal pyramids.
DOI: 10.17188/1269080
title: Materials Data on LaSeO3F by Materials Project

description: LaSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.46–2.83 Å. There are a spread of La–F bond distances ranging from 2.50–2.61 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to three O2- and six F1- atoms. There are a spread of La–O bond distances ranging from 2.54–2.82 Å. There are a spread of La–F bond distances ranging from 2.40–2.65 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.84 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Se4+, and one F1- atom. The O–F bond length is 2.65 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three La3+ and one O2- atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1269082
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SiO2 ribbon oriented in the (0, 1, 0) direction. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in an L-shaped geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1269083
title: Materials Data on Ca3Zn3(TeO6)2 by Materials Project

description: Ca3Te2(ZnO4)3 is Ilmenite-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with four equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ca–O bond distances ranging from 2.27–2.48 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and edges with four equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Zn–O bond distances ranging from 2.05–2.33 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, corners with three equivalent ZnO6 pentagonal pyramids, edges with three equivalent CaO6 pentagonal pyramids, and edges with three equivalent ZnO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two equivalent Zn2+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OCaZn2Te trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Zn2+, and one Te6+ atom.