cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718362
title: Materials Data on CuGe3 by Materials Project

description: Ge3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded to twelve Ge atoms to form CuGe12 cuboctahedra that share corners with four equivalent CuGe12 cuboctahedra, corners with eight equivalent GeCu4Ge8 cuboctahedra, edges with eight equivalent CuGe12 cuboctahedra, edges with sixteen equivalent GeCu4Ge8 cuboctahedra, faces with four equivalent CuGe12 cuboctahedra, and faces with fourteen GeCu4Ge8 cuboctahedra. There are four shorter (2.83 Å) and eight longer (2.95 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Cu and eight Ge atoms to form GeCu4Ge8 cuboctahedra that share corners with twelve equivalent GeCu4Ge8 cuboctahedra, edges with eight equivalent CuGe12 cuboctahedra, edges with sixteen GeCu4Ge8 cuboctahedra, faces with four equivalent CuGe12 cuboctahedra, and faces with fourteen GeCu4Ge8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.95 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four equivalent Cu and eight equivalent Ge atoms to form distorted GeCu4Ge8 cuboctahedra that share corners with four equivalent GeCu4Ge8 cuboctahedra, corners with eight equivalent CuGe12 cuboctahedra, edges with twenty-four GeCu4Ge8 cuboctahedra, faces with six equivalent CuGe12 cuboctahedra, and faces with twelve GeCu4Ge8 cuboctahedra.
DOI: 10.17188/1718363
title: Materials Data on ZnGeN2 by Materials Project

description: ZnGeN2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent ZnN4 tetrahedra and corners with six equivalent GeN4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.12 Å) Zn–N bond lengths. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with six equivalent ZnN4 tetrahedra and corners with six equivalent GeN4 tetrahedra. There is one shorter (1.80 Å) and three longer (1.99 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three equivalent Ge4+ atoms to form corner-sharing NZnGe3 tetrahedra. In the second N3- site, N3- is bonded to three equivalent Zn2+ and one Ge4+ atom to form corner-sharing NZn3Ge tetrahedra.
DOI: 10.17188/1718365
title: Materials Data on Li7Cr2O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1718367
title: Materials Data on GeP2O9 by Materials Project

description: (Ge(PO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Ge(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Ge(PO4)2 sheet, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.88–1.93 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ge and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ge and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ge and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ge and one P atom.
DOI: 10.17188/1718368
title: Materials Data on Ti5(FeSb)4 by Materials Project

description: Ti5(FeSb)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to four Fe and six Sb atoms. There are one shorter (2.49 Å) and three longer (2.62 Å) Ti–Fe bond lengths. There are three shorter (2.95 Å) and three longer (2.99 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Ti, four Fe, and six Sb atoms. The Ti–Ti bond length is 2.79 Å. There are one shorter (2.31 Å) and three longer (2.71 Å) Ti–Fe bond lengths. There are three shorter (2.93 Å) and three longer (2.96 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to three equivalent Ti, four Fe, and three equivalent Sb atoms. All Ti–Ti bond lengths are 2.68 Å. There are three shorter (2.52 Å) and one longer (2.72 Å) Ti–Fe bond lengths. All Ti–Sb bond lengths are 2.98 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to four Fe and six Sb atoms. There are three shorter (2.59 Å) and one longer (2.81 Å) Ti–Fe bond lengths. There are three shorter (2.95 Å) and three longer (2.97 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, six Fe, and four Sb atoms. There are three shorter (2.93 Å) and three longer (2.98 Å) Ti–Fe bond lengths. All Ti–Sb bond lengths are 2.72 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are one shorter (2.46 Å) and three longer (2.59 Å) Fe–Sb bond lengths. In the second Fe site, Fe is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are three shorter (2.57 Å) and one longer (2.59 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded in a 8-coordinate geometry to seven Ti and four Sb atoms. There are three shorter (2.52 Å) and one longer (2.69 Å) Fe–Sb bond lengths. In the fourth Fe site, Fe is bonded in a 11-coordinate geometry to seven Ti and four Sb atoms. There are three shorter (2.72 Å) and one longer (2.73 Å) Fe–Sb bond lengths. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Ti and four Fe atoms. In the second Sb site, Sb is bonded in a 11-coordinate geometry to seven Ti and four Fe atoms. In the third Sb site, Sb is bonded in a 10-coordinate geometry to six Ti and four Fe atoms. In the fourth Sb site, Sb is bonded in a 10-coordinate geometry to six Ti and four Fe atoms.
DOI: 10.17188/1718369
title: Materials Data on LiAlH4 by Materials Project

description: LiAlH4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAlH4 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 2.02–2.10 Å. Al3+ is bonded in a tetrahedral geometry to four H1- atoms. All Al–H bond lengths are 1.65 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom.
DOI: 10.17188/1718371
title: Materials Data on Li8Mn3Fe5(BO3)8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1718372
title: Materials Data on Mg2FeO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1718373
title: Materials Data on ScI3 by Materials Project

description: ScI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two ScI3 ribbons oriented in the (0, 0, 1) direction. Sc3+ is bonded to six equivalent I1- atoms to form distorted face-sharing ScI6 pentagonal pyramids. All Sc–I bond lengths are 2.93 Å. I1- is bonded in an L-shaped geometry to two equivalent Sc3+ atoms.
DOI: 10.17188/1718374
title: Materials Data on PrBPt2 by Materials Project

description: PrPt2B crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Pr3+ is bonded to eight equivalent Pt and four equivalent B3- atoms to form a mixture of face, edge, and corner-sharing PrB4Pt8 cuboctahedra. There are four shorter (3.12 Å) and four longer (3.14 Å) Pr–Pt bond lengths. All Pr–B bond lengths are 3.07 Å. Pt is bonded in a distorted bent 120 degrees geometry to four equivalent Pr3+ and two equivalent B3- atoms. Both Pt–B bond lengths are 2.13 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and four equivalent Pt atoms.
DOI: 10.17188/1718375
title: Materials Data on Ba3NaSi2B7O20 by Materials Project

description: NaBa3B7Si2O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Na–O bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.08 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.30 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Ba, one B, and one Si atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one B, and one Si atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ba, one B, and one Si atom. In the eighth O site, O is bonded to one Na and three Ba atoms to form corner-sharing OBa3Na tetrahedra. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Ba, one B, and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to two Ba and one B atom.
DOI: 10.17188/1718376
title: Materials Data on Li4Cr(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1718377
title: Materials Data on Nb4Co2N by Materials Project

description: Nb4Co2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Nb–Co bond lengths are 2.49 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent N atoms. There are two shorter (2.82 Å) and two longer (3.03 Å) Nb–Co bond lengths. Both Nb–N bond lengths are 2.18 Å. Co is bonded to nine Nb and three equivalent Co atoms to form distorted CoNb9Co3 cuboctahedra that share corners with six equivalent CoNb9Co3 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with nine equivalent CoNb9Co3 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Co–Co bond lengths are 2.59 Å. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent CoNb9Co3 cuboctahedra, corners with six equivalent NNb6 octahedra, and faces with six equivalent CoNb9Co3 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.
DOI: 10.17188/1718378
title: Materials Data on CrN2 by Materials Project

description: CrN2 is beta Tridymite structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.80 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1718379
title: Materials Data on SrLi2SiO4 by Materials Project

description: Li2SrSiO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.70 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom.
DOI: 10.17188/1718380
title: Materials Data on Fe2O3F by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1718381
title: Materials Data on Y2MgSe4 by Materials Project

description: MgY2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four YSe6 octahedra, edges with four YSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–Se bond distances ranging from 2.65–2.76 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six YSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four YSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–Se bond distances ranging from 2.77–2.96 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeY2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SeY3Mg2 square pyramids that share corners with two equivalent SeY2Mg3 square pyramids and edges with five SeY3Mg2 square pyramids.
DOI: 10.17188/1718382
title: Materials Data on Ca8Mn3N8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1718383
title: Materials Data on LiY(BH4)4 by Materials Project

description: LiY(BH4)4 crystallizes in the tetragonal P-42c space group. The structure is two-dimensional and consists of two LiY(BH4)4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.10 Å) and four longer (2.24 Å) Li–H bond lengths. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.31–2.35 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.
DOI: 10.17188/1718384
title: Materials Data on TmGa4Ni by Materials Project

description: TmNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Tm–Ni bond lengths are 3.11 Å. There are a spread of Tm–Ga bond distances ranging from 2.88–3.38 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Tm and six Ga atoms. There are two shorter (2.82 Å) and four longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Tm, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tm, three equivalent Ni, and six Ga atoms. There are one shorter (2.62 Å) and two longer (2.92 Å) Ga–Ga bond lengths.
DOI: 10.17188/1718385
title: Materials Data on Nd2Ir2O7 by Materials Project

description: Nd2Ir2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.27 Å) and six longer (2.55 Å) Nd–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ir–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ir4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ir2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1718386
title: Materials Data on Tl2CuH12(SeO7)2 by Materials Project

description: CuTl2H12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.38 Å. Tl1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.50 Å. There are six 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one Tl1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cu2+, one Tl1+, and two H1+ atoms.