cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707964
title: Materials Data on Zr3Mn8Si by Materials Project

description: Zr3Mn8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Zr, twelve Mn, and three equivalent Si atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.77–2.86 Å. All Zr–Si bond lengths are 2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.03 Å. There are a spread of Zr–Mn bond distances ranging from 2.84–2.92 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to three equivalent Zr, twelve Mn, and one Si atom. There are a spread of Zr–Mn bond distances ranging from 2.82–3.00 Å. The Zr–Si bond length is 2.87 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, six Mn, and three equivalent Si atoms to form MnZr3Mn6Si3 cuboctahedra that share corners with twelve MnZr4Mn6Si2 cuboctahedra, edges with six equivalent MnZr3Mn6Si3 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.48 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.84 Å. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn6Si2 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn6Si3 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr, six Mn, and two equivalent Si atoms to form MnZr4Mn6Si2 cuboctahedra that share corners with eighteen MnZr3Mn6Si3 cuboctahedra, edges with six MnZr5Mn6Si cuboctahedra, and faces with eighteen MnZr3Mn6Si3 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.49 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.82 Å. In the fourth Mn site, Mn is bonded to five Zr, six Mn, and one Si atom to form MnZr5Mn6Si cuboctahedra that share corners with eighteen MnZr3Mn6Si3 cuboctahedra, edges with six MnZr5Mn6Si cuboctahedra, and faces with eighteen MnZr3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.54 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.82 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mn atoms.
DOI: 10.17188/1707966
title: Materials Data on C8Cl4O3 by Materials Project

description: (C)2COCO2(CCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen chloromethane molecules, four formic anhydride molecules, and eight methane molecules.
DOI: 10.17188/1707968
title: Materials Data on LiErF2 by Materials Project

description: LiErF2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Li–F bond lengths. Er is bonded in a distorted hexagonal planar geometry to six equivalent F atoms. There are a spread of Er–F bond distances ranging from 2.33–2.38 Å. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Er atoms.
DOI: 10.17188/1707969
title: Materials Data on Ce2Co3Ge5 by Materials Project

description: Ce2Co3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to three equivalent Co and ten Ge atoms. There are one shorter (3.05 Å) and two longer (3.16 Å) Ce–Co bond lengths. There are a spread of Ce–Ge bond distances ranging from 2.92–3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Ge atoms. All Co–Ge bond lengths are 2.40 Å. In the second Co site, Co is bonded in a 5-coordinate geometry to three equivalent Ce and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.31–2.43 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, three Co, and two equivalent Ge atoms.
DOI: 10.17188/1707970
title: Materials Data on BaAlSn by Materials Project

description: Ba(AlSn) crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Al and six equivalent Sn atoms to form a mixture of face and edge-sharing BaAl6Sn6 cuboctahedra. All Ba–Al bond lengths are 3.75 Å. All Ba–Sn bond lengths are 3.75 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Sn atoms. All Al–Sn bond lengths are 2.71 Å. Sn is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Al atoms.
DOI: 10.17188/1707971
title: Materials Data on Cs2KAsF6 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: 10.17188/1707972
title: Materials Data on CdFe(PS3)2 by Materials Project

description: FeCd(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one FeCd(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with three equivalent CdS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.46–2.61 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share edges with three equivalent FeS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Cd2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+, one Cd2+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Cd2+, and one P4+ atom.
DOI: 10.17188/1707974
title: Materials Data on Ni4P7O24 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: 10.17188/1707975
title: Materials Data on MgTeN2 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: 10.17188/1707976
title: Materials Data on SbWO7 by Materials Project

description: (WSbO6)2O2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four water molecules and one WSbO6 framework. In the WSbO6 framework, W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one W and one Sb atom.
DOI: 10.17188/1707977
title: Materials Data on Li7Mn11O24 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: 10.17188/1707978
title: Materials Data on NaCdF3 by Materials Project

description: NaCdF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.14–2.40 Å. Cd2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cd–F bond distances ranging from 2.08–2.30 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing FNa2Cd2 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Cd2+ atom. In the third F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing FNa2Cd2 tetrahedra.
DOI: 10.17188/1707979
title: Materials Data on As2O3 by Materials Project

description: As2O3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 0, 1) direction. In one of the As2O3 sheets, there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.84 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms. In one of the As2O3 sheets, there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms.
DOI: 10.17188/1707980
title: Materials Data on FePO4 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: 10.17188/1707981
title: Materials Data on Eu2Zn2P3 by Materials Project

description: Eu2Zn2P3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with six equivalent EuP7 pentagonal bipyramids, corners with seven ZnP4 tetrahedra, edges with four equivalent EuP6 octahedra, an edgeedge with one EuP7 pentagonal bipyramid, edges with five ZnP4 tetrahedra, and a faceface with one EuP7 pentagonal bipyramid. There are a spread of Eu–P bond distances ranging from 2.93–3.01 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven P3- atoms to form EuP7 pentagonal bipyramids that share corners with six equivalent EuP6 octahedra, corners with seven ZnP4 tetrahedra, an edgeedge with one EuP6 octahedra, edges with four equivalent EuP7 pentagonal bipyramids, edges with three ZnP4 tetrahedra, a faceface with one EuP6 octahedra, and faces with three equivalent EuP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Eu–P bond distances ranging from 3.04–3.16 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent EuP6 octahedra, corners with three equivalent EuP7 pentagonal bipyramids, corners with four ZnP4 tetrahedra, edges with three equivalent EuP6 octahedra, edges with two equivalent EuP7 pentagonal bipyramids, and edges with two equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of Zn–P bond distances ranging from 2.45–2.58 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent EuP6 octahedra, corners with four equivalent EuP7 pentagonal bipyramids, corners with four ZnP4 tetrahedra, edges with two equivalent EuP6 octahedra, an edgeedge with one EuP7 pentagonal bipyramid, and edges with three ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Zn–P bond distances ranging from 2.42–2.60 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Eu+2.50+, one Zn2+, and one P3- atom. The P–P bond length is 2.28 Å. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four Eu+2.50+ and three Zn2+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Eu+2.50+ and four Zn2+ atoms.
DOI: 10.17188/1707982
title: Materials Data on ThU(MnSi)4 by Materials Project

description: UTh(MnSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.05 Å. Th4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.08 Å. Mn2+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1707983
title: Materials Data on Na2VS2O9 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: 10.17188/1707984
title: Materials Data on Li4TiMn3O8 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: 10.17188/1707986
title: Materials Data on Tl4PbSe3 by Materials Project

description: Tl4PbSe3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.62 Å. Pb2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.88–3.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six equivalent Tl1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1707987
title: Materials Data on Zn8Fe3N8 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: 10.17188/1707988
title: Materials Data on SmMnIn by Materials Project

description: SmMnIn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Mn and six equivalent In atoms to form a mixture of edge and face-sharing SmMn6In6 cuboctahedra. All Sm–Mn bond lengths are 3.26 Å. All Sm–In bond lengths are 3.26 Å. Mn is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent In atoms. All Mn–In bond lengths are 2.62 Å. In is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Mn atoms.
DOI: 10.17188/1707989
title: Materials Data on Eu3Tc by Materials Project

description: Eu3Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Eu and four equivalent Tc atoms to form a mixture of distorted edge, face, and corner-sharing EuEu4Tc4 tetrahedra. All Eu–Eu bond lengths are 3.33 Å. All Eu–Tc bond lengths are 3.33 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to eight equivalent Eu and six equivalent Tc atoms. All Eu–Tc bond lengths are 3.85 Å. Tc is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms.
DOI: 10.17188/1707990
title: Materials Data on Ba2As6O11 by Materials Project

description: Ba2As6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.18 Å. There are six inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.90 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.91 Å. In the fifth As3+ site, As3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.95 Å. In the sixth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.91 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two As3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two As3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two As3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As3+ atom.
DOI: 10.17188/1707991
title: Materials Data on TbMgS3 by Materials Project

description: MgTbS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with nine equivalent TbS6 octahedra, edges with three equivalent MgS6 octahedra, and a faceface with one TbS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.57 Å) and three longer (2.68 Å) Mg–S bond lengths. Tb4+ is bonded to six equivalent S2- atoms to form TbS6 octahedra that share corners with nine equivalent MgS6 octahedra, edges with three equivalent TbS6 octahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.72 Å) and three longer (2.76 Å) Tb–S bond lengths. S2- is bonded to two equivalent Mg2+ and two equivalent Tb4+ atoms to form a mixture of distorted edge and corner-sharing STb2Mg2 trigonal pyramids.
DOI: 10.17188/1707993
title: Materials Data on LiVPHO5 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: 10.17188/1707994
title: Materials Data on Cu3SbSe4 by Materials Project

description: Cu3SbSe4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.48 Å) Cu–Se bond lengths. Sb5+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.75 Å) and three longer (2.86 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the second Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sb5+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Cu1+ and one Sb5+ atom to form corner-sharing SeCu3Sb tetrahedra.