cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666785
title: Materials Data on TbNiGe3 by Materials Project

description: TbNiGe3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.16 Å. There are a spread of Tb–Ge bond distances ranging from 3.08–3.21 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.16 Å. There are a spread of Tb–Ge bond distances ranging from 3.08–3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.36 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.36 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. All Ge–Ge bond lengths are 2.90 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms.
DOI: 10.17188/1666786
title: Materials Data on MnH8(SO6)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: 10.17188/1666788
title: Materials Data on LiCrPO4F 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: 10.17188/1666789
title: Materials Data on Sr2SnN2 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: 10.17188/1666790
title: Materials Data on Li2FeP2O7 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: 10.17188/1666792
title: Materials Data on SrNdCoO4 by Materials Project

description: SrNdCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.73 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.75 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.91–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Nd3+, and one Co3+ atom to form distorted OSr2Nd3Co octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSr2Nd3Co octahedra, and faces with four equivalent OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Nd3+, and one Co3+ atom to form distorted OSr3Nd2Co octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSr2Nd3Co octahedra, and faces with four equivalent OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°.
DOI: 10.17188/1666793
title: Materials Data on Nb2ReTc by Materials Project

description: Nb2ReTc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Tc atoms. All Nb–Re bond lengths are 2.77 Å. All Nb–Tc bond lengths are 2.77 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Nb atoms. Tc is bonded in a body-centered cubic geometry to eight equivalent Nb atoms.
DOI: 10.17188/1666795
title: Materials Data on BaP2 by Materials Project

description: BaP2 crystallizes in the monoclinic P2_1/c 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 eight P1- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P1- atoms to form BaP6 octahedra that share corners with four equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 30–82°. There are four shorter (3.28 Å) and two longer (3.31 Å) Ba–P bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a 6-coordinate geometry to four Ba2+ and two P1- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 5-coordinate geometry to three Ba2+ and two P1- atoms. The P–P bond length is 2.22 Å. In the third P1- site, P1- is bonded to four Ba2+ and two P1- atoms to form distorted PBa4P2 octahedra that share corners with two equivalent BaP6 octahedra and corners with seven equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 0–104°.
DOI: 10.17188/1666796
title: Materials Data on Ba3WN3 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: 10.17188/1666797
title: Materials Data on Gd(Zn10Co)2 by Materials Project

description: Gd(CoZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.04 Å) and twelve longer (3.11 Å) Gd–Zn bond lengths. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with six equivalent CoZn12 cuboctahedra, edges with eighteen equivalent ZnGdZn10Co cuboctahedra, and faces with six equivalent ZnGdZn10Co cuboctahedra. There are six shorter (2.49 Å) and six longer (2.71 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the second Zn site, Zn is bonded to one Gd, one Co, and ten Zn atoms to form distorted ZnGdZn10Co cuboctahedra that share corners with fifteen equivalent ZnGdZn10Co cuboctahedra, edges with two equivalent ZnGdZn10Co cuboctahedra, edges with three equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with fifteen equivalent ZnGdZn10Co cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–3.01 Å. In the third Zn site, Zn is bonded in a distorted linear geometry to two equivalent Gd and twelve equivalent Zn atoms.
DOI: 10.17188/1666798
title: Materials Data on ZnFeSb2 by Materials Project

description: FeZnSb2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe3+ is bonded in a 6-coordinate geometry to six equivalent Sb+2.50- atoms. All Fe–Sb bond lengths are 2.65 Å. Zn2+ is bonded to six equivalent Sb+2.50- atoms to form edge-sharing ZnSb6 octahedra. All Zn–Sb bond lengths are 2.89 Å. Sb+2.50- is bonded in a 6-coordinate geometry to three equivalent Fe3+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1666799
title: Materials Data on LaMg6Co by Materials Project

description: Mg6LaCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent La, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.43 Å. Both Mg–La bond lengths are 3.32 Å. There are one shorter (3.05 Å) and one longer (3.55 Å) Mg–Co bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Co atoms. There are two shorter (3.12 Å) and four longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent La, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.48 Å. There are one shorter (3.11 Å) and one longer (3.49 Å) Mg–La bond lengths. Both Mg–Co bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.25 Å. La is bonded in a 12-coordinate geometry to ten Mg and two equivalent Co atoms. Both La–Co bond lengths are 2.97 Å. Co is bonded in a 10-coordinate geometry to ten Mg and two equivalent La atoms.
DOI: 10.17188/1666800
title: Materials Data on Na3YN2 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: 10.17188/1666801
title: Materials Data on NiH24C4S4N8(ClO4)2 by Materials Project

description: Ni(N2H4)2Cl2(CNH4SO2)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four methanesulfonamide molecules and one Ni(N2H4)2Cl2 cluster. In the Ni(N2H4)2Cl2 cluster, Ni2+ is bonded in an octahedral geometry to four N2- and two equivalent Cl1- atoms. All Ni–N bond lengths are 2.20 Å. Both Ni–Cl bond lengths are 2.42 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. Cl1- is bonded in a single-bond geometry to one Ni2+ atom.
DOI: 10.17188/1666802
title: Materials Data on Li2V3O6 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: 10.17188/1666804
title: Materials Data on Tb2CrSbO7 by Materials Project

description: Tb2CrSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids, edges with two equivalent CrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.21–2.51 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.52 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. All Cr–O bond lengths are 2.04 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with sixteen OTb4 tetrahedra and edges with six OTb2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing OTb2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing OTb2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Tb3+, one Cr3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OTb2CrSb tetrahedra.
DOI: 10.17188/1666805
title: Materials Data on Th(SeO3)2 by Materials Project

description: Th(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.61 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one Se4+ atom.
DOI: 10.17188/1666807
title: Materials Data on B10H11C2 by Materials Project

description: B8C2H9(BH)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and four B8C2H9 clusters. In each B8C2H9 cluster, there are seven inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.18 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.74 Å. The B–H bond length is 1.19 Å. In the sixth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.74 Å. The B–H bond length is 1.19 Å. In the seventh B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five B and one C+3.50- atom. The C–C bond length is 1.54 Å. In the second C+3.50- site, C+3.50- is bonded in a 1-coordinate geometry to five B and one H+0.64+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the third H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fifth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the sixth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1666808
title: Materials Data on Li2FeCO4 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: 10.17188/1666811
title: Materials Data on Nb6GaSn by Materials Project

description: Nb6GaSn crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Sn atoms. Both Nb–Nb bond lengths are 2.63 Å. Both Nb–Ga bond lengths are 2.94 Å. Both Nb–Sn bond lengths are 2.94 Å. Ga is bonded to twelve equivalent Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent SnNb12 cuboctahedra. Sn is bonded to twelve equivalent Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.
DOI: 10.17188/1666812
title: Materials Data on Pr6TlFe13 by Materials Project

description: Pr6Fe13Tl 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 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.33 Å. Both Pr–Tl bond lengths are 3.40 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. The Pr–Tl bond length is 3.47 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 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1666813
title: Materials Data on HoCuO3 by Materials Project

description: HoCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho3+ is bonded to twelve equivalent O2- atoms to form HoO12 cuboctahedra that share corners with twelve equivalent HoO12 cuboctahedra, faces with six equivalent HoO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Ho–O bond lengths are 2.66 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent HoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Ho3+ and two equivalent Cu3+ atoms.
DOI: 10.5281/zenodo.4484995
title: Frost Risk Management Field Trials

description: Excel spreadsheet of trial results from GRDC project ADV1707-001WCX.
DOI: 10.5281/zenodo.4484994
title: Frost Risk Management Field Trials

description: Excel spreadsheet of trial results from GRDC project ADV1707-001WCX.
DOI: 10.17188/1666816
title: Materials Data on Pr2SO6 by Materials Project

description: Pr2O2SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.86 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pr3+ and one S6+ atom.
DOI: 10.17188/1666817
title: Materials Data on InCuSe2 by Materials Project

description: CuInSe2 is Theoretical Carbon Structure-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.56 Å) Cu–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.70 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three equivalent In3+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one In3+ atom to form corner-sharing SeInCu3 tetrahedra.