cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204053
title: Materials Data on Rb2Zn3O4 by Materials Project

description: Rb2Zn3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.28 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZnO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.07 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Rb1+ and three Zn2+ atoms.
DOI: 10.17188/1204054
title: Materials Data on Ag(TeMo)6 by Materials Project

description: AgMo6Te6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one AgMo6Te6 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the second Mo site, Mo is bonded in a 11-coordinate geometry to six Mo, one Ag, and four Te atoms. There are one shorter (2.66 Å) and two longer (2.78 Å) Mo–Mo bond lengths. The Mo–Ag bond length is 3.26 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.80–2.87 Å. Ag is bonded in a 8-coordinate geometry to two equivalent Mo and six Te atoms. There are two shorter (2.90 Å) and four longer (3.13 Å) Ag–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms. In the second Te site, Te is bonded in a distorted hexagonal planar geometry to four Mo and two equivalent Ag atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to four Mo and one Ag atom.
DOI: 10.17188/1204055
title: Materials Data on MgSiP2 by Materials Project

description: MgSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four magnesium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.26 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.
DOI: 10.17188/1204056
title: Materials Data on B5H8 by Materials Project

description: B5H8 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four B3H5 clusters. In each B3H5 cluster, there are nine inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the fourth B site, B is bonded in a distorted L-shaped geometry to one B and two H atoms. The B–B bond length is 1.68 Å. Both B–H bond lengths are 1.37 Å. In the fifth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.71 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the sixth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.70 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the seventh B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.71 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the eighth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.70 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the ninth B site, B is bonded in a 5-coordinate geometry to five B atoms. There are fifteen inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in an L-shaped geometry to two B atoms. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to two B atoms. In the twelfth H site, H is bonded in an L-shaped geometry to two B atoms. In the thirteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the fourteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifteenth H site, H is bonded in an L-shaped geometry to two B atoms.
DOI: 10.17188/1204057
title: Materials Data on RbEu2I5 by Materials Project

description: RbEu2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.70–4.38 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Eu–I bond distances ranging from 3.37–3.61 Å. In the second Eu2+ site, Eu2+ is bonded to seven I1- atoms to form distorted edge-sharing EuI7 pentagonal bipyramids. There are a spread of Eu–I bond distances ranging from 3.26–3.49 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Rb1+ and three Eu2+ atoms to form distorted IRb2Eu3 trigonal bipyramids that share corners with four equivalent IRb2Eu3 square pyramids, corners with four equivalent IRb2Eu3 trigonal bipyramids, corners with two equivalent IEu4 trigonal pyramids, an edgeedge with one IRb2Eu3 square pyramid, edges with two equivalent IEu4 trigonal pyramids, and a faceface with one IRb2Eu3 square pyramid. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Eu2+ atoms. In the third I1- site, I1- is bonded to two equivalent Rb1+ and three Eu2+ atoms to form distorted IRb2Eu3 square pyramids that share corners with four equivalent IRb2Eu3 trigonal bipyramids, corners with four equivalent IEu4 trigonal pyramids, edges with two equivalent IRb2Eu3 square pyramids, an edgeedge with one IRb2Eu3 trigonal bipyramid, an edgeedge with one IEu4 trigonal pyramid, and a faceface with one IRb2Eu3 trigonal bipyramid. In the fourth I1- site, I1- is bonded to four Eu2+ atoms to form distorted IEu4 trigonal pyramids that share corners with four equivalent IRb2Eu3 square pyramids, corners with two equivalent IRb2Eu3 trigonal bipyramids, corners with two equivalent IEu4 trigonal pyramids, an edgeedge with one IRb2Eu3 square pyramid, edges with two equivalent IRb2Eu3 trigonal bipyramids, and an edgeedge with one IEu4 trigonal pyramid. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1204058
title: Materials Data on CsEu2I5 by Materials Project

description: CsEu2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.80–4.30 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Eu–I bond distances ranging from 3.36–3.65 Å. In the second Eu2+ site, Eu2+ is bonded to seven I1- atoms to form distorted edge-sharing EuI7 pentagonal bipyramids. There are a spread of Eu–I bond distances ranging from 3.29–3.52 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Eu2+ atoms. In the second I1- site, I1- is bonded to two equivalent Cs1+ and three Eu2+ atoms to form distorted ICs2Eu3 trigonal bipyramids that share corners with four equivalent ICs2Eu3 trigonal bipyramids, corners with two equivalent IEu4 trigonal pyramids, and edges with two equivalent IEu4 trigonal pyramids. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Eu2+ atoms. In the fourth I1- site, I1- is bonded to four Eu2+ atoms to form distorted IEu4 trigonal pyramids that share corners with two equivalent ICs2Eu3 trigonal bipyramids, corners with two equivalent IEu4 trigonal pyramids, edges with two equivalent ICs2Eu3 trigonal bipyramids, and an edgeedge with one IEu4 trigonal pyramid. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Eu2+ atoms.
DOI: 10.17188/1204059
title: Materials Data on KEu2I5 by Materials Project

description: KEu2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.62–4.06 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Eu–I bond distances ranging from 3.39–3.58 Å. In the second Eu2+ site, Eu2+ is bonded to seven I1- atoms to form distorted edge-sharing EuI7 pentagonal bipyramids. There are a spread of Eu–I bond distances ranging from 3.24–3.47 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent K1+ and three Eu2+ atoms to form distorted IK2Eu3 trigonal bipyramids that share corners with four equivalent IK2Eu3 square pyramids, corners with two equivalent IEu4 tetrahedra, corners with four equivalent IK2Eu3 trigonal bipyramids, corners with two equivalent IK2Eu2 trigonal pyramids, an edgeedge with one IK2Eu3 square pyramid, edges with two equivalent IEu4 tetrahedra, edges with two equivalent IK2Eu2 trigonal pyramids, and a faceface with one IK2Eu3 square pyramid. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Eu2+ atoms. In the third I1- site, I1- is bonded to two equivalent K1+ and three Eu2+ atoms to form distorted IK2Eu3 square pyramids that share corners with four equivalent IEu4 tetrahedra, corners with four equivalent IK2Eu3 trigonal bipyramids, corners with four equivalent IK2Eu2 trigonal pyramids, edges with two equivalent IK2Eu3 square pyramids, an edgeedge with one IEu4 tetrahedra, an edgeedge with one IK2Eu3 trigonal bipyramid, an edgeedge with one IK2Eu2 trigonal pyramid, and a faceface with one IK2Eu3 trigonal bipyramid. In the fourth I1- site, I1- is bonded to four Eu2+ atoms to form distorted IEu4 tetrahedra that share corners with four equivalent IK2Eu3 square pyramids, corners with two equivalent IEu4 tetrahedra, corners with two equivalent IK2Eu3 trigonal bipyramids, corners with four equivalent IK2Eu2 trigonal pyramids, an edgeedge with one IK2Eu3 square pyramid, an edgeedge with one IEu4 tetrahedra, and edges with two equivalent IK2Eu3 trigonal bipyramids. In the fifth I1- site, I1- is bonded to two equivalent K1+ and two equivalent Eu2+ atoms to form distorted IK2Eu2 trigonal pyramids that share corners with four equivalent IK2Eu3 square pyramids, corners with four equivalent IEu4 tetrahedra, corners with two equivalent IK2Eu3 trigonal bipyramids, corners with two equivalent IK2Eu2 trigonal pyramids, an edgeedge with one IK2Eu3 square pyramid, edges with two equivalent IK2Eu3 trigonal bipyramids, and an edgeedge with one IK2Eu2 trigonal pyramid.
DOI: 10.17188/1204060
title: Materials Data on Ca(MnBi)2 by Materials Project

description: Ca(MnBi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Bi atoms to form CaBi6 octahedra that share corners with twelve equivalent MnBi4 tetrahedra, edges with six equivalent CaBi6 octahedra, and edges with six equivalent MnBi4 tetrahedra. All Ca–Bi bond lengths are 3.29 Å. Mn is bonded to four equivalent Bi atoms to form MnBi4 tetrahedra that share corners with six equivalent CaBi6 octahedra, corners with six equivalent MnBi4 tetrahedra, edges with three equivalent CaBi6 octahedra, and edges with three equivalent MnBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are three shorter (2.86 Å) and one longer (2.87 Å) Mn–Bi bond lengths. Bi is bonded to three equivalent Ca and four equivalent Mn atoms to form a mixture of distorted edge and corner-sharing BiCa3Mn4 pentagonal bipyramids.
DOI: 10.17188/1204061
title: Materials Data on CsCrCl3 by Materials Project

description: CsCrCl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six CrCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Cs–Cl bond distances ranging from 3.69–4.08 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are two shorter (2.39 Å) and four longer (2.60 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are four shorter (2.42 Å) and two longer (2.78 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two Cr2+ atoms.
DOI: 10.17188/1204062
title: Materials Data on V3Sb2 by Materials Project

description: V3Sb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded to five Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing VSb5 trigonal bipyramids. There are a spread of V–Sb bond distances ranging from 2.76–2.85 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a distorted q6 geometry to nine equivalent V2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent V2+ atoms.
DOI: 10.17188/1204063
title: Materials Data on NiP3W2 by Materials Project

description: W2NiP3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to six P3- atoms to form distorted WP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, a faceface with one WP6 octahedra, and a faceface with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of W–P bond distances ranging from 2.45–2.54 Å. In the second W+3.50+ site, W+3.50+ is bonded to six P3- atoms to form WP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, a faceface with one WP6 octahedra, and a faceface with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–P bond distances ranging from 2.44–2.53 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P3- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, and faces with two equivalent WP6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are four shorter (2.25 Å) and two longer (2.57 Å) Ni–P bond lengths. In the second Ni2+ site, Ni2+ is bonded to six P3- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, and faces with two equivalent WP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are two shorter (2.33 Å) and four longer (2.37 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four W+3.50+ and two equivalent Ni2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to five W+3.50+ and one Ni2+ atom. In the third P3- site, P3- is bonded in a 6-coordinate geometry to three W+3.50+ and three Ni2+ atoms.
DOI: 10.17188/1204064
title: Materials Data on Sr2Bi by Materials Project

description: Sr2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. All Sr–Bi bond lengths are 3.56 Å. In the second Sr site, Sr is bonded to five equivalent Bi atoms to form a mixture of distorted edge and corner-sharing SrBi5 square pyramids. There are one shorter (3.41 Å) and four longer (3.72 Å) Sr–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1204065
title: Materials Data on Sr5Bi3 by Materials Project

description: Sr5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sr–Bi bond lengths are 3.56 Å. In the second Sr site, Sr is bonded in a 3-coordinate geometry to five equivalent Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.36–4.03 Å. Bi is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1204066
title: Materials Data on Ba5Bi3 by Materials Project

description: Ba5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to six equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ba–Bi bond lengths are 3.76 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to five equivalent Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.55–4.25 Å. Bi is bonded in a 9-coordinate geometry to nine Ba atoms.
DOI: 10.17188/1204111
title: Materials Data on Ba(MgSn)2 by Materials Project

description: BaMg2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Mg and eight Sn atoms. There are four shorter (3.75 Å) and four longer (3.98 Å) Ba–Mg bond lengths. There are four shorter (3.81 Å) and four longer (3.85 Å) Ba–Sn bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Mg and eight Sn atoms. There are four shorter (3.91 Å) and four longer (4.01 Å) Ba–Mg bond lengths. There are four shorter (3.76 Å) and four longer (3.82 Å) Ba–Sn bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ba and four Sn atoms to form MgBa4Sn4 tetrahedra that share corners with six equivalent MgBa4Sn4 tetrahedra, corners with six equivalent SnBa4Mg4 tetrahedra, an edgeedge with one SnBa4Mg4 tetrahedra, edges with five MgBa4Sn4 tetrahedra, and faces with four equivalent MgBa4Sn4 tetrahedra. There are two shorter (2.95 Å) and two longer (2.97 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four equivalent Ba and four equivalent Sn atoms to form a mixture of edge, corner, and face-sharing MgBa4Sn4 tetrahedra. All Mg–Sn bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to four equivalent Ba and five Sn atoms. There are one shorter (2.85 Å) and four longer (2.95 Å) Mg–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Mg atoms. In the second Sn site, Sn is bonded to four equivalent Ba and four equivalent Mg atoms to form distorted SnBa4Mg4 tetrahedra that share corners with twelve equivalent MgBa4Sn4 tetrahedra, edges with two equivalent MgBa4Sn4 tetrahedra, edges with four equivalent SnBa4Mg4 tetrahedra, and faces with four equivalent SnBa4Mg4 tetrahedra. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Sn atom.
DOI: 10.17188/1204113
title: Materials Data on Mg2Al2Se5 by Materials Project

description: Mg2Al2Se5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg2Al2Se5 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with three equivalent MgSe6 octahedra, corners with three equivalent AlSe4 tetrahedra, and edges with nine equivalent MgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.67 Å) and three longer (2.78 Å) Mg–Se bond lengths. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with three equivalent MgSe6 octahedra and corners with six equivalent AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.31 Å) and three longer (2.50 Å) Al–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mg2+ and one Al3+ atom to form distorted SeMg3Al trigonal pyramids that share corners with three equivalent SeMg6 octahedra, corners with six equivalent SeMg3Al trigonal pyramids, and edges with three equivalent SeMg6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Se2- site, Se2- is bonded to six equivalent Mg2+ atoms to form SeMg6 octahedra that share corners with six equivalent SeMg3Al trigonal pyramids, edges with six equivalent SeMg6 octahedra, and edges with six equivalent SeMg3Al trigonal pyramids.