cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742448
title: Materials Data on LiMnOF2 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: 10.17188/1742449
title: Materials Data on Li2MgCr3Se3(SO8)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: 10.17188/1742450
title: Materials Data on AlBiN2 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: 10.17188/1742451
title: Materials Data on HgN2 by Materials Project

description: HgN2 is high (beta) Cristobalite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent N1- atoms to form corner-sharing HgN4 tetrahedra. All Hg–N bond lengths are 2.21 Å. N1- is bonded in a linear geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1742452
title: Materials Data on CaCo(GeO3)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: 10.17188/1742453
title: Materials Data on Cr22WC6 by Materials Project

description: WCr22C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All W–Cr bond lengths are 2.59 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Cr–Cr bond lengths are 2.41 Å. In the second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three equivalent C atoms. All Cr–C bond lengths are 2.10 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. Both Cr–C bond lengths are 2.14 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.
DOI: 10.17188/1742454
title: Materials Data on PbWO4 by Materials Project

description: PbWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. Pb2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three equivalent Pb2+ atoms. In the third O2- site, O2- is bonded to one W6+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3W tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1742455
title: Materials Data on MgTi4FeO10 by Materials Project

description: MgTi4FeO10 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of Ti–O bond distances ranging from 1.81–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form distorted OTi3Fe trigonal pyramids that share corners with four OTi3Fe trigonal pyramids and edges with two equivalent OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with three equivalent OMgTi3 trigonal pyramids and edges with four OTi3Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OTi3Fe trigonal pyramids and edges with four equivalent OMgTi3 trigonal pyramids.
DOI: 10.17188/1742456
title: Materials Data on Co3Ni3(TeO8)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: 10.17188/1742457
title: Materials Data on Li3VPCO7 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: 10.17188/1742458
title: Materials Data on Li3AuN2 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: 10.17188/1742459
title: Materials Data on LiH2N by Materials Project

description: LiNH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two LiNH2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.05–2.11 Å. N3- is bonded in a distorted water-like geometry to three equivalent Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1742460
title: Materials Data on SbOF6 by Materials Project

description: (SbF6)2O2 is Tetraauricupride structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of eight water molecules and eight SbF6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six equivalent F atoms. All Sb–F bond lengths are 1.93 Å. F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1742461
title: Materials Data on CsMg6Ti by Materials Project

description: CsMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Ti atoms to form CsMg10Ti2 cuboctahedra that share corners with four equivalent MgCs2Mg10 cuboctahedra, corners with six equivalent CsMg10Ti2 cuboctahedra, edges with two equivalent MgCs2Mg10 cuboctahedra, faces with two equivalent CsMg10Ti2 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.35–3.43 Å. Both Cs–Ti bond lengths are 3.56 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Cs, six Mg, and one Ti atom. There are a spread of Mg–Mg bond distances ranging from 3.31–3.42 Å. The Mg–Ti bond length is 3.03 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent MgCs2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent CsMg10Ti2 cuboctahedra. There are two shorter (3.33 Å) and four longer (3.40 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.39 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.40 Å. Both Mg–Ti bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form distorted MgCs2Mg10 cuboctahedra that share corners with four equivalent CsMg10Ti2 cuboctahedra, corners with six equivalent MgCs2Mg10 cuboctahedra, edges with two equivalent CsMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent CsMg10Ti2 cuboctahedra, and faces with four MgMg10Ti2 cuboctahedra. Ti is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms.
DOI: 10.17188/1742462
title: Materials Data on HPt3 by Materials Project

description: (Pt)6H2 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen molecules and six platinum molecules.
DOI: 10.17188/1742463
title: Materials Data on Pd3W by Materials Project

description: WPd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. W is bonded to twelve Pd atoms to form WPd12 cuboctahedra that share corners with four equivalent WPd12 cuboctahedra, corners with eight equivalent PdPd8W4 cuboctahedra, edges with eight equivalent WPd12 cuboctahedra, edges with sixteen equivalent PdPd8W4 cuboctahedra, faces with four equivalent WPd12 cuboctahedra, and faces with fourteen PdPd8W4 cuboctahedra. There are four shorter (2.75 Å) and eight longer (2.80 Å) W–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent W and eight Pd atoms to form PdPd8W4 cuboctahedra that share corners with twelve equivalent PdPd8W4 cuboctahedra, edges with eight equivalent WPd12 cuboctahedra, edges with sixteen PdPd8W4 cuboctahedra, faces with four equivalent WPd12 cuboctahedra, and faces with fourteen PdPd8W4 cuboctahedra. There are four shorter (2.75 Å) and four longer (2.80 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent W and eight equivalent Pd atoms to form PdPd8W4 cuboctahedra that share corners with four equivalent PdPd8W4 cuboctahedra, corners with eight equivalent WPd12 cuboctahedra, edges with twenty-four PdPd8W4 cuboctahedra, faces with six equivalent WPd12 cuboctahedra, and faces with twelve PdPd8W4 cuboctahedra.
DOI: 10.17188/1742464
title: Materials Data on V2OF5 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: 10.17188/1742465
title: Materials Data on MgCu3NiSe4 by Materials Project

description: MgNiCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Mg–Se bond lengths are 2.58 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.38 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Mg2+, one Ni2+, and three equivalent Cu+1.33+ atoms.
DOI: 10.17188/1742467
title: Materials Data on YbIn7Cu5 by Materials Project

description: YbCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Yb–Cu bond distances ranging from 3.52–3.69 Å. There are a spread of Yb–In bond distances ranging from 3.14–3.56 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–2.86 Å. There are a spread of Cu–In bond distances ranging from 2.72–3.01 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.79–2.98 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to one Yb, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Yb, six Cu, and three In atoms. Both In–In bond lengths are 3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Yb, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.00–3.11 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.96 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Yb, five Cu, and five In atoms.
DOI: 10.17188/1742468
title: Materials Data on SrLaCoO4 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: 10.17188/1742469
title: Materials Data on LuMn4(CuO4)3 by Materials Project

description: LuCu3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent O2- atoms to form LuO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Lu–O bond lengths are 2.53 Å. Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Mn–O bond lengths are 1.96 Å. Cu1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Mn+4.50+, and one Cu1+ atom.
DOI: 10.17188/1742470
title: Materials Data on Na2B4O17 by Materials Project

description: Na2B4O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.30 Å) and two longer (2.88 Å) Na–O bond lengths. There are two 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 1.38–1.42 Å. In the second 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 1.32–1.46 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one B atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent B atoms. In the eighth O site, O is bonded in a water-like geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1742471
title: Materials Data on Tb(Cd10Ni)2 by Materials Project

description: Tb(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.41 Å) and twelve longer (3.45 Å) Tb–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdTbCd10Ni cuboctahedra, and faces with six equivalent CdTbCd10Ni cuboctahedra. There are six shorter (2.79 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.11 Å. In the second Cd site, Cd is bonded to one Tb, one Ni, and ten Cd atoms to form CdTbCd10Ni cuboctahedra that share corners with fifteen equivalent CdTbCd10Ni cuboctahedra, edges with two equivalent CdTbCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdTbCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Tb and twelve equivalent Cd atoms.
DOI: 10.17188/1742472
title: Materials Data on MnCuSe4 by Materials Project

description: MnCuSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra and corners with eight equivalent CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–Se bond distances ranging from 2.58–2.64 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with four equivalent CuSe6 octahedra and corners with eight equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Cu–Se bond distances ranging from 2.59–2.63 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn7+, one Cu1+, and one Se2- atom. The Se–Se bond length is 2.43 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mn7+, two equivalent Cu1+, and one Se2- atom. The Se–Se bond length is 2.42 Å.
DOI: 10.17188/1742473
title: Materials Data on Sr3La(NiO4)2 by Materials Project

description: Sr3La(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.76 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is five shorter (1.94 Å) and one longer (2.00 Å) Ni–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, and two Ni+3.50+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Ni+3.50+ atom to form distorted OSr5Ni octahedra that share corners with seventeen OSr5Ni octahedra, edges with eight OSr4LaNi octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to four Sr2+, one La3+, and one Ni+3.50+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr4LaNi octahedra, edges with eight OSr5Ni octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr4LaNi octahedra, edges with eight OSr5Ni octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr5Ni octahedra, edges with eight OSr5Ni octahedra, and faces with four equivalent OSr3LaNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1742474
title: Materials Data on Yb(GaSe2)2 by Materials Project

description: Yb(GaSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.13 Å) and four longer (3.18 Å) Yb–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Ga2 trigonal pyramids.