cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197019
title: Materials Data on ZrCrSi2 by Materials Project

description: ZrCrSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form a mixture of corner and edge-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.84 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.91 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.53 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.51 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Zr4+, two equivalent Cr4+, 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 six Zr4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Cr4+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Zr4+ and four Cr4+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr4+ and four Cr4+ atoms.
DOI: 10.17188/1197020
title: Materials Data on EuNb8O14 by Materials Project

description: EuNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with two equivalent EuO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four equivalent NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of Eu–O bond distances ranging from 2.69–3.01 Å. There are three inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.09 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra, corners with six equivalent NbO5 square pyramids, an edgeedge with one EuO12 cuboctahedra, and a faceface with one EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–46°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one EuO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one EuO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.06–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Eu2+ and two equivalent Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Eu2+ and three Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Eu2+ and three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Eu2+ and three Nb+3.25+ atoms.
DOI: 10.17188/1197022
title: Materials Data on Ba3Ge4 by Materials Project

description: Ba3Ge4 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.37 Å) and four longer (3.59 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.72 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.62–3.79 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. The Ge–Ge bond length is 2.64 Å.
DOI: 10.17188/1197023
title: Materials Data on Ce3(GeRh)2 by Materials Project

description: Ce3Rh2Ge2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.08 Å) and two longer (3.10 Å) Ce–Rh bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.03–3.34 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Ce–Rh bond distances ranging from 2.86–3.22 Å. There are a spread of Ce–Ge bond distances ranging from 3.10–3.40 Å. Rh is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.56–2.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to eight Ce and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ce and two equivalent Rh atoms.
DOI: 10.17188/1197024
title: Materials Data on SiNi2As by Materials Project

description: Ni2SiAs crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a 5-coordinate geometry to two equivalent Si4- and four equivalent As1- atoms. Both Ni–Si bond lengths are 2.30 Å. There are a spread of Ni–As bond distances ranging from 2.35–3.06 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to four equivalent Si4- and two equivalent As1- atoms to form a mixture of distorted corner, edge, and face-sharing NiSi4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ni–Si bond distances ranging from 2.32–2.41 Å. Both Ni–As bond lengths are 2.47 Å. Si4- is bonded in a 8-coordinate geometry to six Ni+2.50+, one Si4-, and one As1- atom. The Si–Si bond length is 2.57 Å. The Si–As bond length is 2.68 Å. As1- is bonded in a 7-coordinate geometry to six Ni+2.50+ and one Si4- atom.
DOI: 10.17188/1197025
title: Materials Data on Eu2Si2O7 by Materials Project

description: Eu2Si2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with three equivalent EuO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.32–2.63 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with three equivalent EuO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four EuO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two EuO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four EuO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two EuO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Eu3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Eu3+ and two Si4+ atoms.
DOI: 10.17188/1197026
title: Materials Data on Sc2O3 by Materials Project

description: Sc2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sc–O bond distances ranging from 2.10–2.18 Å. O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids.
DOI: 10.17188/1197052
title: Materials Data on Sb2Se3 by Materials Project

description: Sb2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sb2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent SbSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–Se bond distances ranging from 2.62–3.04 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with two equivalent SbSe5 square pyramids, edges with four equivalent SbSe6 octahedra, and edges with three equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.71–3.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1197053
title: Materials Data on Tb(SiNi5)2 by Materials Project

description: TbNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.89–3.07 Å. All Tb–Si bond lengths are 3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form NiTb2Si2Ni8 cuboctahedra that share corners with six equivalent SiTb2Ni10 cuboctahedra, corners with twelve NiTb2Si2Ni8 cuboctahedra, edges with four equivalent NiTb2Si2Ni8 cuboctahedra, edges with four equivalent SiTb2Ni10 cuboctahedra, faces with two equivalent SiTb2Ni10 cuboctahedra, and faces with twelve NiTb2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.34 Å. In the second Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form distorted NiTb2Si2Ni8 cuboctahedra that share corners with four equivalent SiTb2Ni10 cuboctahedra, corners with fourteen NiTb2Si2Ni8 cuboctahedra, edges with two equivalent SiTb2Ni10 cuboctahedra, edges with five NiTb2Si2Ni8 cuboctahedra, faces with four equivalent SiTb2Ni10 cuboctahedra, and faces with eleven NiTb2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.60 Å. Both Ni–Si bond lengths are 2.31 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to one Tb, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.98 Å. Both Ni–Si bond lengths are 2.53 Å. Si is bonded to two equivalent Tb and ten Ni atoms to form distorted SiTb2Ni10 cuboctahedra that share corners with four equivalent SiTb2Ni10 cuboctahedra, corners with fourteen NiTb2Si2Ni8 cuboctahedra, edges with eight NiTb2Si2Ni8 cuboctahedra, faces with four equivalent SiTb2Ni10 cuboctahedra, and faces with ten NiTb2Si2Ni8 cuboctahedra.
DOI: 10.17188/1197054
title: Materials Data on Sm3InS6 by Materials Project

description: Sm3InS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–S bond distances ranging from 2.79–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.83–3.16 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–2.96 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent SmS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are two shorter (2.48 Å) and four longer (2.76 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent SmS7 pentagonal bipyramids. All In–S bond lengths are 2.64 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with two equivalent SSm4In square pyramids, corners with five SSm3In2 trigonal bipyramids, an edgeedge with one SSm4In square pyramid, and edges with three equivalent SSm3In2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the third S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with seven SSm3In2 trigonal bipyramids, edges with four equivalent SSm4In square pyramids, and an edgeedge with one SSm3In2 trigonal bipyramid. In the fourth S2- site, S2- is bonded to four Sm3+ and one In3+ atom to form distorted SSm4In square pyramids that share a cornercorner with one SSm4In square pyramid, corners with two equivalent SSm3In2 trigonal bipyramids, edges with two equivalent SSm4In square pyramids, and edges with five SSm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms.
DOI: 10.17188/1197055
title: Materials Data on TiMnSi2 by Materials Project

description: TiMnSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with two equivalent MnSi6 octahedra, corners with two equivalent TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, and faces with two equivalent MnSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Si bond distances ranging from 2.60–2.70 Å. In the second Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.58–2.83 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.47 Å. In the second Mn4+ site, Mn4+ is bonded to six Si4- atoms to form distorted MnSi6 octahedra that share corners with two equivalent TiSi7 pentagonal bipyramids, edges with two equivalent MnSi6 octahedra, and faces with two equivalent TiSi7 pentagonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.39–2.44 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four Mn4+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to three Ti4+, three Mn4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the third Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Ti4+ and two equivalent Mn4+ atoms. In the fourth Si4- site, Si4- is bonded in a 2-coordinate geometry to six Ti4+, two equivalent Mn4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Ti4+ and four Mn4+ atoms.
DOI: 10.17188/1197056
title: Materials Data on Tm2(Ni7B2)3 by Materials Project

description: Tm2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded to sixteen Ni atoms to form distorted TmNi16 tetrahedra that share edges with six equivalent TmNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.53 Å) and twelve longer (2.93 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one Tm and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiTmB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Tm, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.53 Å. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent TmNi16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1197057
title: Materials Data on SrCuN by Materials Project

description: SrCuN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.63–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.66–2.71 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.90 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded to four Sr2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 8–66°.
DOI: 10.17188/1197058
title: Materials Data on Na2InCuF7 by Materials Project

description: Na2CuInF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with two equivalent NaF6 octahedra, corners with two equivalent CuF6 octahedra, corners with two equivalent InF6 octahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Na–F bond distances ranging from 2.29–2.60 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent InF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, edges with two equivalent NaF6 octahedra, edges with two equivalent InF6 octahedra, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Na–F bond distances ranging from 2.39–2.59 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with two equivalent CuF6 octahedra, corners with four equivalent InF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of Cu–F bond distances ranging from 1.90–2.26 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with four equivalent CuF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, edges with two equivalent NaF6 octahedra, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+, one Cu2+, and one In3+ atom to form distorted FNa2InCu tetrahedra that share corners with eight FNa2InCu tetrahedra and edges with two FNa3In tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing FNa3In tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one In3+ atom. In the fifth F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of edge and corner-sharing FNa3In tetrahedra.