cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275639
title: Materials Data on Rb2TeBr6 by Materials Project

description: Rb2TeBr6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.78–4.11 Å. Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Te–Br bond lengths are 2.74 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Te4+ atom. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing BrRb4Te square pyramids.
DOI: 10.17188/1275640
title: Materials Data on AuSe by Materials Project

description: AuSe crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two AuSe ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Au–Se bond lengths are 2.54 Å. In the second Au2+ site, Au2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Au–Se bond lengths are 2.47 Å. Se2- is bonded in a 3-coordinate geometry to three Au2+ atoms.
DOI: 10.17188/1275643
title: Materials Data on CsCrCl3 by Materials Project

description: CsCrCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent CrCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent CrCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.70 Å) and six longer (3.84 Å) Cs–Cl bond lengths. Cr2+ is bonded to six equivalent 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. All Cr–Cl bond lengths are 2.51 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1275644
title: Materials Data on SiW3 by Materials Project

description: W3Si is High-temperature superconductor structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. W is bonded to four equivalent W and two equivalent Si atoms to form distorted WSi2W4 octahedra that share corners with six equivalent WSi2W4 octahedra, edges with four equivalent SiW6 octahedra, and edges with eight equivalent WSi2W4 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–W bond lengths are 2.61 Å. Both W–Si bond lengths are 2.61 Å. Si is bonded to six equivalent W atoms to form SiW6 octahedra that share corners with six equivalent SiW6 octahedra and edges with twelve equivalent WSi2W4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275645
title: Materials Data on Tl4CdI6 by Materials Project

description: Tl4CdI6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cd2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.89 Å) and four longer (3.16 Å) Cd–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–4.09 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cd2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Cd2+ and four equivalent Tl1+ atoms to form distorted corner-sharing ITl4Cd square pyramids.
DOI: 10.17188/1275646
title: Materials Data on AgAuCl4 by Materials Project

description: AgAuCl4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AgAuCl4 sheets oriented in the (1, 0, 0) direction. Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.33 Å. Ag1+ is bonded to six Cl1- atoms to form distorted edge-sharing AgCl6 octahedra. There are a spread of Ag–Cl bond distances ranging from 2.68–3.07 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Au3+ and two equivalent Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Ag1+ atom.
DOI: 10.17188/1275647
title: Materials Data on SnH20C6(NCl3)2 by Materials Project

description: (C3H7NH3)2SnCl6 is Silicon tetrafluoride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four SnCl6 clusters. In each SnCl6 cluster, Sn2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Sn–Cl bond lengths are 2.48 Å. Cl1- is bonded in a single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1275648
title: Materials Data on Na2Sn3Au by Materials Project

description: Na2AuSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to two equivalent Au and eight equivalent Sn atoms. Both Na–Au bond lengths are 3.19 Å. There are four shorter (3.44 Å) and four longer (3.46 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to twelve equivalent Sn atoms. There are six shorter (3.28 Å) and six longer (3.71 Å) Na–Sn bond lengths. Au is bonded in a 6-coordinate geometry to three equivalent Na and three equivalent Sn atoms. All Au–Sn bond lengths are 2.76 Å. Sn is bonded in a 1-coordinate geometry to six Na, one Au, and three equivalent Sn atoms. There are one shorter (3.00 Å) and two longer (3.02 Å) Sn–Sn bond lengths.
DOI: 10.17188/1275649
title: Materials Data on CuBr by Materials Project

description: CuBr is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing CuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.68 Å. Br1- is bonded to six equivalent Cu1+ atoms to form a mixture of edge and corner-sharing BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275650
title: Materials Data on PbCl4 by Materials Project

description: PbCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four lead tetrachloride molecules. Pb4+ is bonded in a tetrahedral geometry to four Cl1- atoms. All Pb–Cl bond lengths are 2.42 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pb4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pb4+ atom.
DOI: 10.17188/1275651
title: Materials Data on Ca5Ir by Materials Project

description: Ca5Ir crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Ir sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.85 Å) and one longer (2.90 Å) Ca–Ir bond lengths. In the second Ca site, Ca is bonded in a single-bond geometry to one Ir atom. The Ca–Ir bond length is 3.16 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Ir atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1275652
title: Materials Data on La10(B3C4)3 by Materials Project

description: La10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.61–3.03 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.66–3.08 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.76–2.98 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the second B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two C+3.75- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two B+1.67+ atoms. In the third C+3.75- site, C+3.75- is bonded to five La3+ and one B+1.67+ atom to form a mixture of distorted edge and corner-sharing CLa5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the fourth C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five La3+ and one C+3.75- atom to form a mixture of edge and corner-sharing CLa5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five La3+, one B+1.67+, and one C+3.75- atom.
DOI: 10.17188/1275653
title: Materials Data on RbNd2I5 by Materials Project

description: RbNd2I5 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 3.65–4.27 Å. There are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Nd–I bond distances ranging from 3.25–3.63 Å. In the second Nd2+ site, Nd2+ is bonded to seven I1- atoms to form distorted edge-sharing NdI7 pentagonal bipyramids. There are a spread of Nd–I bond distances ranging from 3.22–3.43 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Nd2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Nd2+ atoms. In the third I1- site, I1- is bonded to two equivalent Rb1+ and three Nd2+ atoms to form distorted corner-sharing IRb2Nd3 trigonal bipyramids. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Nd2+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and two equivalent Nd2+ atoms.
DOI: 10.17188/1275654
title: Materials Data on Sr5In3 by Materials Project

description: Sr5In3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five In atoms to form a mixture of distorted corner, edge, and face-sharing SrIn5 trigonal bipyramids. There are a spread of Sr–In bond distances ranging from 3.55–3.68 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent In atoms. All Sr–In bond lengths are 3.54 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Sr and one In atom. The In–In bond length is 2.90 Å. In the second In site, In is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.
DOI: 10.17188/1275655
title: Materials Data on LiSi by Materials Project

description: Si(Li) crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to five equivalent Si atoms. There are a spread of Li–Si bond distances ranging from 2.62–2.91 Å. Si is bonded in a 8-coordinate geometry to five equivalent Li and three equivalent Si atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Si–Si bond lengths.
DOI: 10.17188/1275656
title: Materials Data on Ce16Ru9 by Materials Project

description: Ce16Ru9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Ce and six Ru atoms. The Ce–Ce bond length is 3.98 Å. There are a spread of Ce–Ru bond distances ranging from 3.06–3.18 Å. In the second Ce site, Ce is bonded in a 2-coordinate geometry to one Ce and four Ru atoms. The Ce–Ce bond length is 3.33 Å. There are a spread of Ce–Ru bond distances ranging from 2.59–3.13 Å. In the third Ce site, Ce is bonded to one Ce and four Ru atoms to form a mixture of distorted edge and corner-sharing CeCeRu4 trigonal pyramids. The Ce–Ce bond length is 3.48 Å. There are a spread of Ce–Ru bond distances ranging from 2.67–3.01 Å. In the fourth Ce site, Ce is bonded in a 4-coordinate geometry to one Ce and four Ru atoms. The Ce–Ce bond length is 3.79 Å. There are two shorter (2.86 Å) and two longer (3.20 Å) Ce–Ru bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.65–3.44 Å. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ce and six equivalent Ru atoms. All Ce–Ru bond lengths are 3.74 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ce and six equivalent Ru atoms. All Ce–Ru bond lengths are 3.88 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to nine Ce atoms. In the second Ru site, Ru is bonded in a 7-coordinate geometry to nine Ce atoms. In the third Ru site, Ru is bonded in a 7-coordinate geometry to seven Ce atoms.
DOI: 10.17188/1275657
title: Materials Data on SnPSe3 by Materials Project

description: SnPSe3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.91–3.21 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.90–3.17 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.23 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Sn2+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom.
DOI: 10.17188/1275658
title: Materials Data on Sn3As4 by Materials Project

description: Sn3As4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Sn4+ is bonded to four equivalent As3- atoms to form corner-sharing SnAs4 tetrahedra. All Sn–As bond lengths are 2.69 Å. As3- is bonded in a trigonal non-coplanar geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1275659
title: Materials Data on Cs2LiLuCl6 by Materials Project

description: Cs2LiLuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.68 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Lu3+ atom.
DOI: 10.17188/1275660
title: Materials Data on Ba by Materials Project

description: Ba crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven equivalent Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.13–4.77 Å.
DOI: 10.17188/1275661
title: Materials Data on H8C2NCl by Materials Project

description: (CH3)2(CH3NH2)2Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules, two methane molecules, and two methylammonium molecules.
DOI: 10.17188/1275662
title: Materials Data on Ba5Al2Ge7 by Materials Project

description: Ba5Al2Ge7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Al and eight Ge atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.69 Å) Ba–Al bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.54–3.83 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to three Al and eight Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.53–3.83 Å. There are a spread of Ba–Ge bond distances ranging from 3.46–3.91 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.62 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to one Al and eight Ge atoms. The Ba–Al bond length is 3.52 Å. There are a spread of Ba–Ge bond distances ranging from 3.42–3.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.49–2.52 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.67 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to seven Ba and one Al atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.62 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ba, one Al, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ba, one Al, and three Ge atoms. In the fifth Ge site, Ge is bonded in a distorted single-bond geometry to six Ba and one Al atom. In the sixth Ge site, Ge is bonded in a distorted water-like geometry to six Ba and two Al atoms.
DOI: 10.17188/1275663
title: Materials Data on Cu8GeSe6 by Materials Project

description: Cu8GeSe6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–3.10 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–3.10 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.65 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.52 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.50 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.38 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Cu1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cu1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Cu1+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to four Cu1+ and one Ge4+ atom.