cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728226
title: Materials Data on Th4Ir by Materials Project

description: Th4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Th4Ir clusters. Th is bonded in a single-bond geometry to one Ir atom. The Th–Ir bond length is 2.68 Å. Ir is bonded in a tetrahedral geometry to four equivalent Th atoms.
DOI: 10.17188/1728229
title: Materials Data on Cr(PbN)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: 10.17188/1728230
title: Materials Data on Na3Li3Mn2P2(CO7)2 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: 10.17188/1728231
title: Materials Data on Na3PO4 by Materials Project

description: Na3PO4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.30 Å) Na–O bond lengths. P5+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.61 Å) and two longer (1.64 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom.
DOI: 10.17188/1728232
title: Materials Data on UCu(Mo2O9)6 by Materials Project

description: U(Mo2O7)6CuO12 is Modderite-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three CuO12 clusters and three U(Mo2O7)6 clusters. In each CuO12 cluster, Cu is bonded in an octahedral geometry to six equivalent O atoms. All Cu–O bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In each U(Mo2O7)6 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.43 Å) and six longer (2.46 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo atoms.
DOI: 10.17188/1728233
title: Materials Data on Mn2Ni(BiO3)3 by Materials Project

description: Mn2Ni(BiO3)3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.50+, one Ni4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.50+, one Ni4+, and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn+2.50+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.50+, one Ni4+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+2.50+ and two Bi3+ atoms.
DOI: 10.17188/1728234
title: Materials Data on Li2Mn3F8 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: 10.17188/1728235
title: Materials Data on Ta2NbMo by Materials Project

description: Ta2NbMo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2NbMo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Nb and one Mo atom. The Ta–Nb bond length is 2.35 Å. The Ta–Mo bond length is 2.34 Å. Nb is bonded in a linear geometry to two equivalent Ta atoms. Mo is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1728237
title: Materials Data on SbC2N2F5 by Materials Project

description: CNCSbNF5 crystallizes in the orthorhombic C222_1 space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and four CSbNF5 clusters. In each CSbNF5 cluster, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. Sb3+ is bonded in a distorted octahedral geometry to one N3- and five F1- atoms. The Sb–N bond length is 2.26 Å. There is one shorter (1.88 Å) and four longer (1.90 Å) Sb–F bond length. N3- is bonded in a 1-coordinate geometry to one C4+ and one Sb3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1728238
title: Materials Data on Cr8Fe3N8 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: 10.17188/1728239
title: Materials Data on Pr6Fe13Bi by Materials Project

description: Pr6Fe13Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Bi atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.29 Å. The Pr–Bi bond length is 3.51 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Bi atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.39 Å. Both Pr–Bi bond lengths are 3.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted corner and face-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of corner and face-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.54 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Bi is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1728241
title: Materials Data on Er2MgCu2 by Materials Project

description: MgEr2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Cu atoms. All Mg–Cu bond lengths are 3.05 Å. Er is bonded in a 6-coordinate geometry to six equivalent Cu atoms. There are two shorter (2.86 Å) and four longer (2.90 Å) Er–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Er, and one Cu atom. The Cu–Cu bond length is 2.58 Å.
DOI: 10.17188/1728242
title: Materials Data on LiMnF3 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: 10.17188/1728243
title: Materials Data on Na3Np6FeF30 by Materials Project

description: Na3Np6FeF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.34 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent FeF6 octahedra. There are six shorter (2.61 Å) and six longer (2.71 Å) Na–F bond lengths. Np4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.28–2.44 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All Fe–F bond lengths are 1.94 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Np4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Np4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Np4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Np4+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Np4+ atoms.
DOI: 10.17188/1728244
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. All Mg–Cd bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. All Mg–Cd bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. All Mg–Cd bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to six Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with eighteen equivalent CdMg9Cd3 cuboctahedra, edges with eighteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. All Mg–Cd bond lengths are 3.13 Å. Cd is bonded to nine Mg and three equivalent Cd atoms to form CdMg9Cd3 cuboctahedra that share corners with nine equivalent MgMg6Cd6 cuboctahedra, corners with nine equivalent CdMg9Cd3 cuboctahedra, edges with six equivalent CdMg9Cd3 cuboctahedra, edges with twelve MgMg8Cd4 cuboctahedra, faces with five equivalent CdMg9Cd3 cuboctahedra, and faces with fifteen MgMg8Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å.
DOI: 10.17188/1728245
title: Materials Data on ZnCu2Ni by Materials Project

description: Cu2NiZn is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni is bonded to six equivalent Ni, three equivalent Cu, and three equivalent Zn atoms to form distorted NiZn3Cu3Ni6 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuCu9Ni3 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.59 Å. All Ni–Cu bond lengths are 2.51 Å. All Ni–Zn bond lengths are 2.52 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.59 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.61 Å. In the second Cu site, Cu is bonded to three equivalent Ni and nine Cu atoms to form CuCu9Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.59 Å. Zn is bonded to three equivalent Ni, three equivalent Cu, and six equivalent Zn atoms to form distorted ZnZn6Cu3Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuZn3Cu9 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å.
DOI: 10.17188/1728246
title: Materials Data on GaN 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: 10.17188/1728247
title: Materials Data on NaLiMgPO4F by Materials Project

description: NaLiMgPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. There are one shorter (2.52 Å) and one longer (2.67 Å) Na–F bond lengths. Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four equivalent MgO4F2 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. The Li–F bond length is 1.94 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent LiO3F tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. There are one shorter (2.02 Å) and one longer (2.08 Å) Mg–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra and corners with three equivalent LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mg2+, and one P5+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Li1+, and two equivalent Mg2+ atoms.
DOI: 10.17188/1728248
title: Materials Data on Li4Ni3WO8 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: 10.17188/1728250
title: Materials Data on ZrMo2 by Materials Project

description: Mo2Zr crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four Mo2Zr ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All Zr–Mo bond lengths are 2.91 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Zr atoms.
DOI: 10.17188/1728251
title: Materials Data on Rb6U(Mo2O9)2 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: 10.17188/1728252
title: Materials Data on Mn3Co2Ni(PO4)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: 10.17188/1728253
title: Materials Data on KTl(CoSe)4 by Materials Project

description: KTl(CoSe)4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.41 Å. Co+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Co–Se bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1728254
title: Materials Data on V2Cr2GaSe8 by Materials Project

description: V2Cr2GaSe8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. V+3.50+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with two equivalent VSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.44–2.67 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent VSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.61 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with six equivalent VSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are two shorter (2.45 Å) and two longer (2.47 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one V+3.50+ and two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent V+3.50+ and one Cr3+ atom. In the third Se2- site, Se2- is bonded to one V+3.50+, two equivalent Cr3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeVCr2Ga tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent V+3.50+, one Cr3+, and one Ga3+ atom to form a mixture of edge and corner-sharing SeV2CrGa tetrahedra.