cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203159
title: Materials Data on Sr3(GeN)2 by Materials Project

description: Sr3(GeN)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent N atoms. There are two shorter (3.39 Å) and one longer (3.69 Å) Sr–Ge bond lengths. Both Sr–N bond lengths are 2.64 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to one Ge and five N atoms. The Sr–Ge bond length is 3.56 Å. There are a spread of Sr–N bond distances ranging from 2.56–2.79 Å. In the third Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.36 Å) and one longer (3.67 Å) Sr–Ge bond lengths. There are one shorter (2.52 Å) and two longer (2.66 Å) Sr–N bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the second Ge site, Ge is bonded in a distorted water-like geometry to two N atoms. Both Ge–N bond lengths are 1.90 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 46–55°. In the second N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 46–55°.
DOI: 10.17188/1203160
title: Materials Data on Sr2GeN2 by Materials Project

description: Sr2GeN2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.57–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.57–2.83 Å. Ge2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ge2+ atom to form a mixture of corner and edge-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 9–61°. In the second N3- site, N3- is bonded to five Sr2+ and one Ge2+ atom to form a mixture of distorted corner and edge-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 11–61°.
DOI: 10.17188/1203161
title: Materials Data on HoAlNi by Materials Project

description: HoNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.85 Å) and one longer (2.88 Å) Ho–Ni bond lengths. There are two shorter (3.09 Å) and four longer (3.17 Å) Ho–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Al atoms. All Ni–Al bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Al atoms. All Ni–Al bond lengths are 2.71 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ho, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1203162
title: Materials Data on Rb4Au6S5 by Materials Project

description: Rb4Au6S5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Au1+ and five S2- atoms. There are two shorter (3.62 Å) and two longer (3.72 Å) Rb–Au bond lengths. There are a spread of Rb–S bond distances ranging from 3.39–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Rb–S bond lengths are 3.63 Å. Au1+ is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Au1+ atoms. In the second S2- site, S2- is bonded to three equivalent Rb1+ and three equivalent Au1+ atoms to form face-sharing SRb3Au3 octahedra.
DOI: 10.17188/1203163
title: Materials Data on Ti(CuS)4 by Materials Project

description: Cu4(TiS4) crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with six CuS4 tetrahedra. All Ti–S bond lengths are 2.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with twelve CuS4 tetrahedra, and an edgeedge with one TiS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Cu–S bond lengths. S2- is bonded to one Ti4+ and four Cu1+ atoms to form a mixture of distorted corner and edge-sharing STiCu4 trigonal bipyramids.
DOI: 10.17188/1203164
title: Materials Data on Ba3(GeN)2 by Materials Project

description: Ba3(GeN)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Ge and five N atoms. The Ba–Ge bond length is 3.72 Å. There are a spread of Ba–N bond distances ranging from 2.76–2.95 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent N atoms. There are two shorter (3.61 Å) and one longer (3.86 Å) Ba–Ge bond lengths. Both Ba–N bond lengths are 2.82 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.59 Å) and one longer (3.82 Å) Ba–Ge bond lengths. There are one shorter (2.69 Å) and two longer (2.83 Å) Ba–N bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a water-like geometry to two N atoms. Both Ge–N bond lengths are 1.90 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedra tilt angles range from 44–59°. In the second N site, N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedra tilt angles range from 44–59°.
DOI: 10.17188/1203166
title: Materials Data on H4SO5 by Materials Project

description: H4SO5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one H4SO5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1203167
title: Materials Data on Hg3(SBr)2 by Materials Project

description: Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.94–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, a cornercorner with one HgS2Br3 square pyramid, edges with four equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 3.21–3.48 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Br1- atoms to form a mixture of distorted edge and corner-sharing HgS2Br3 square pyramids. The corner-sharing octahedral tilt angles are 64°. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.94–3.38 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.01–3.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms.
DOI: 10.17188/1203168
title: Materials Data on Hg3TeBr4 by Materials Project

description: Hg3TeBr4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Hg3TeBr4 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.73 Å. There are a spread of Hg–Br bond distances ranging from 2.60–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.59–3.17 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Te2- and five Br1- atoms. The Hg–Te bond length is 2.72 Å. There are a spread of Hg–Br bond distances ranging from 2.54–3.51 Å. Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.
DOI: 10.17188/1203169
title: Materials Data on TiOs by Materials Project

description: TiOs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Ti–Os bond lengths are 2.68 Å. Os2- is bonded in a body-centered cubic geometry to eight equivalent Ti2+ atoms.
DOI: 10.17188/1203170
title: Materials Data on KAlF4 by Materials Project

description: KAlF4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.90 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.79 Å) and four longer (1.85 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1203171
title: Materials Data on Ce8SbPd24 by Materials Project

description: Ce8Pd24Sb crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, edges with six equivalent PdCe4Pd8 cuboctahedra, faces with three equivalent PdCe4Pd8 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one SbPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 3.01–3.04 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one Sb atom. The Pd–Sb bond length is 2.69 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.93 Å. In the third Pd site, Pd is bonded to four equivalent Ce and eight Pd atoms to form distorted PdCe4Pd8 cuboctahedra that share edges with eight equivalent CePd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with six equivalent PdCe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. Sb is bonded to six equivalent Pd atoms to form SbPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.
DOI: 10.17188/1203172
title: Materials Data on Hg3TeCl4 by Materials Project

description: Hg3TeCl4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Te2- and four Cl1- atoms. The Hg–Te bond length is 2.70 Å. There are a spread of Hg–Cl bond distances ranging from 2.44–3.34 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Te2- and four Cl1- atoms. The Hg–Te bond length is 2.71 Å. There are a spread of Hg–Cl bond distances ranging from 2.45–3.38 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Te2- and five Cl1- atoms. The Hg–Te bond length is 2.70 Å. There are a spread of Hg–Cl bond distances ranging from 2.41–3.50 Å. Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.
DOI: 10.17188/1203173
title: Materials Data on CsAlBr4 by Materials Project

description: CsAlBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.85–4.28 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.31–2.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cs1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Al3+ atom.
DOI: 10.17188/1203174
title: Materials Data on Ti3Zn2O8 by Materials Project

description: Zn2Ti3O8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom.
DOI: 10.17188/1203175
title: Materials Data on Rb2Hg3Te4 by Materials Project

description: Rb2Hg3Te4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.76–4.18 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Te2- atoms. All Hg–Te bond lengths are 2.92 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Hg–Te bond distances ranging from 2.76–2.98 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three Hg2+ atoms.
DOI: 10.17188/1203176
title: Materials Data on SiI3 by Materials Project

description: SiI3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hexaiododisilane molecules. there are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted tetrahedral geometry to one Si and three I atoms. The Si–Si bond length is 2.37 Å. All Si–I bond lengths are 2.46 Å. In the second Si site, Si is bonded in a distorted tetrahedral geometry to one Si and three I atoms. All Si–I bond lengths are 2.46 Å. There are four inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Si atom. In the second I site, I is bonded in a single-bond geometry to one Si atom. In the third I site, I is bonded in a single-bond geometry to one Si atom. In the fourth I site, I is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1203177
title: Materials Data on Ba3(SnP2)2 by Materials Project

description: Ba3(SnP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ba–P bond distances ranging from 3.26–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–P bond distances ranging from 3.29–3.46 Å. In the third Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ba–P bond distances ranging from 3.23–3.42 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.53 Å) and one longer (2.64 Å) Sn–P bond lengths. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.57–2.59 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form a mixture of edge and corner-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–90°. In the second P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–84°. In the third P3- site, P3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of edge and corner-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–78°. In the fourth P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–90°.
DOI: 10.17188/1203178
title: Materials Data on Al2(FeSi)3 by Materials Project

description: Al2Fe3Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi6 pentagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.22–2.51 Å. In the second Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.35 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 1-coordinate geometry to four Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.48–3.02 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.65–3.04 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to five Fe2+, five Al3+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four Fe2+, one Al3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to six Fe2+ and two equivalent Al3+ atoms.