cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690825
title: Materials Data on NaOsN2 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: 10.17188/1690826
title: Materials Data on Lu2Co7 by Materials Project

description: Lu2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.23 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.23 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Lu–Co bond distances ranging from 2.80–3.03 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.23 Å. In the fifth Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.23 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to four Lu and eight Co atoms to form CoLu4Co8 cuboctahedra that share corners with sixteen CoLu4Co8 cuboctahedra, edges with ten CoLu4Co8 cuboctahedra, and faces with ten CoLu5Co7 cuboctahedra. There are two shorter (2.44 Å) and six longer (2.45 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six equivalent Lu and six equivalent Co atoms to form CoLu6Co6 cuboctahedra that share corners with twelve equivalent CoLu5Co7 cuboctahedra, edges with six equivalent CoLu6Co6 cuboctahedra, and faces with eighteen equivalent CoLu5Co7 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Lu and six Co atoms. There are three shorter (2.43 Å) and three longer (2.44 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to four Lu and eight Co atoms to form CoLu4Co8 cuboctahedra that share corners with sixteen CoLu5Co7 cuboctahedra, edges with ten CoLu5Co7 cuboctahedra, and faces with ten CoLu4Co8 cuboctahedra. Both Co–Lu bond lengths are 3.08 Å. There are two shorter (2.44 Å) and six longer (2.45 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Lu and six Co atoms. There are three shorter (2.43 Å) and two longer (2.45 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four equivalent Lu and eight Co atoms to form a mixture of face, edge, and corner-sharing CoLu4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the seventh Co site, Co is bonded to five Lu and seven Co atoms to form distorted CoLu5Co7 cuboctahedra that share corners with seventeen CoLu4Co8 cuboctahedra, edges with eight CoLu4Co8 cuboctahedra, and faces with fourteen CoLu6Co6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to four Lu and eight Co atoms to form CoLu4Co8 cuboctahedra that share corners with sixteen CoLu5Co7 cuboctahedra, edges with ten CoLu4Co8 cuboctahedra, and faces with ten CoLu4Co8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Co–Co bond lengths.
DOI: 10.17188/1690827
title: Materials Data on Li6FeO6 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: 10.17188/1690830
title: Materials Data on Ni7(P2O7)4 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: 10.17188/1690831
title: Materials Data on Ba4Ge2Pb(S4Br)2 by Materials Project

description: Ba4Ge2PbS8Br2 crystallizes in the orthorhombic Pmn2_1 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 six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.52 Å. There are one shorter (3.35 Å) and one longer (3.48 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.50 Å. There are one shorter (3.35 Å) and one longer (3.46 Å) Ba–Br bond lengths. Pb2+ is bonded to five S2- and one Br1- atom to form PbS5Br octahedra that share corners with three equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.80–3.14 Å. The Pb–Br bond length is 3.12 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share an edgeedge with one PbS5Br octahedra. There are one shorter (2.22 Å) and three longer (2.23 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent PbS5Br octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ge–S bond distances ranging from 2.20–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+, one Pb2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded to four equivalent Ba2+, one Pb2+, and one Ge4+ atom to form distorted corner-sharing SBa4GePb octahedra. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1690832
title: Materials Data on Cr2S2BrCl by Materials Project

description: Cr2S2BrCl crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Cr2S2BrCl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CrS4Br2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.39 Å) and two longer (2.42 Å) Cr–S bond lengths. Both Cr–Br bond lengths are 2.51 Å. In the second Cr3+ site, Cr3+ is bonded to four S2- and two equivalent Cl1- atoms to form CrS4Cl2 octahedra that share corners with two equivalent CrS4Cl2 octahedra and edges with six CrS4Br2 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two shorter (2.39 Å) and two longer (2.42 Å) Cr–S bond lengths. Both Cr–Cl bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the second S2- site, S2- is bonded to four Cr3+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. Br1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.
DOI: 10.17188/1690833
title: Materials Data on Sm2CdRh2 by Materials Project

description: Sm2Rh2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Rh and four equivalent Cd atoms. There are two shorter (2.88 Å) and four longer (3.00 Å) Sm–Rh bond lengths. All Sm–Cd bond lengths are 3.42 Å. Rh is bonded in a 9-coordinate geometry to six equivalent Sm and two equivalent Cd atoms. Both Rh–Cd bond lengths are 2.96 Å. Cd is bonded to eight equivalent Sm and four equivalent Rh atoms to form a mixture of distorted face and corner-sharing CdSm8Rh4 cuboctahedra.
DOI: 10.17188/1690834
title: Materials Data on Li3Fe8(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: 10.17188/1690835
title: Materials Data on CaMn2O4 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: 10.17188/1690836
title: Materials Data on Li(CoO2)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: 10.17188/1690837
title: Materials Data on LiV4O5F7 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: 10.17188/1690838
title: Materials Data on SmAlZn by Materials Project

description: SmZnAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Al atoms. There are a spread of Sm–Zn bond distances ranging from 3.08–3.34 Å. There are a spread of Sm–Al bond distances ranging from 3.14–3.34 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Sm, one Zn, and three equivalent Al atoms. The Zn–Zn bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.92 Å) Zn–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent Sm, three equivalent Zn, and one Al atom. The Al–Al bond length is 2.61 Å.
DOI: 10.17188/1690839
title: Materials Data on LiV2O4 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: 10.17188/1690840
title: Materials Data on NaLiMnPCO7 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: 10.17188/1690841
title: Materials Data on Ho4Ni by Materials Project

description: Ho4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ho4Ni clusters. Ho is bonded in a single-bond geometry to one Ni atom. The Ho–Ni bond length is 2.51 Å. Ni is bonded in a tetrahedral geometry to four equivalent Ho atoms.
DOI: 10.17188/1690843
title: Materials Data on Co3P4(H3O4)6 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: 10.17188/1690844
title: Materials Data on HfZrCN by Materials Project

description: ZrHfCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form HfC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Hf–C bond lengths are 2.29 Å. All Hf–N bond lengths are 2.30 Å. Zr3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Zr–C bond lengths are 2.32 Å. All Zr–N bond lengths are 2.35 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Zr3+ atoms to form CHf3Zr3 octahedra that share corners with six equivalent NHf3Zr3 octahedra, edges with six equivalent CHf3Zr3 octahedra, and edges with six equivalent NHf3Zr3 octahedra. The corner-sharing octahedral tilt angles are 1°. N3- is bonded to three equivalent Hf4+ and three equivalent Zr3+ atoms to form NHf3Zr3 octahedra that share corners with six equivalent CHf3Zr3 octahedra, edges with six equivalent CHf3Zr3 octahedra, and edges with six equivalent NHf3Zr3 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1690845
title: Materials Data on Dy4Zn5Ge6 by Materials Project

description: Dy4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.10 Å) and two longer (3.24 Å) Dy–Zn bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.00–3.18 Å. In the second Dy site, Dy is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing DyGe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Dy–Ge bond distances ranging from 2.89–2.98 Å. In the third Dy site, Dy is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing DyGe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Dy–Ge bond distances ranging from 2.94–3.04 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to five Zn and seven Ge atoms. There are a spread of Dy–Zn bond distances ranging from 3.00–3.12 Å. There are a spread of Dy–Ge bond distances ranging from 3.03–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.56–2.73 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.72 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.72 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.66 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.60 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Dy and four Zn atoms to form distorted edge-sharing GeDy3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Dy, one Zn, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded to three Dy and four Zn atoms to form distorted edge-sharing GeDy3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Dy and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to four Dy and four Zn atoms.
DOI: 10.17188/1690846
title: Materials Data on Nd4Al by Materials Project

description: Nd4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Nd4Al clusters. Nd is bonded in a single-bond geometry to one Al atom. The Nd–Al bond length is 2.84 Å. Al is bonded in a tetrahedral geometry to four equivalent Nd atoms.
DOI: 10.17188/1690847
title: Materials Data on Ba2LaMn2O7 by Materials Project

description: Ba2LaMn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.84 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.83 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Mn+3.50+ atom to form a mixture of distorted edge and corner-sharing OBa5Mn octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1690848
title: Materials Data on Tl2B6O13 by Materials Project

description: Tl2B6O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.12–2.53 Å. In the second Tl site, Tl is bonded to five O atoms to form TlO5 square pyramids that share corners with two equivalent BO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.33 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one TlO5 square pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Tl and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Tl and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in an L-shaped geometry to two Tl atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1690849
title: Materials Data on Li5V3P8O29 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: 10.17188/1690850
title: Materials Data on SrCaTi2O6 by Materials Project

description: SrCaTi2O6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.04 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.51–3.04 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1690851
title: Materials Data on Y2Ge3 by Materials Project

description: Y2Ge3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.02–3.19 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ge atoms. There are two shorter (2.53 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Y atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ge atoms.
DOI: 10.17188/1690852
title: Materials Data on CdGaCu3Se4 by Materials Project

description: Cu3CdGaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.66 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Se2- is bonded in a distorted pentagonal planar geometry to three equivalent Cu1+, one Cd2+, and one Ga3+ atom.