cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204266
title: Materials Data on Hf3P3Pd4 by Materials Project

description: Hf3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 3.00–3.13 Å. There are a spread of Hf–P bond distances ranging from 2.70–2.73 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.91–3.06 Å. There are two shorter (2.67 Å) and three longer (2.79 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Hf–Pd bond distances ranging from 2.90–3.23 Å. There are two shorter (2.69 Å) and two longer (2.82 Å) Hf–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Hf, three Pd, and three P atoms to form distorted PdHf6P3Pd3 cuboctahedra that share corners with five PdHf6P4Pd2 cuboctahedra, edges with four PdHf6P3Pd3 cuboctahedra, and faces with eight PdHf6P3Pd3 cuboctahedra. There are two shorter (2.83 Å) and one longer (2.97 Å) Pd–Pd bond lengths. There are one shorter (2.42 Å) and two longer (2.45 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Hf, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdHf6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.85 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.63 Å. In the third Pd site, Pd is bonded to five Hf, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdHf5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.46–2.56 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Hf, five Pd, and three P atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Pd–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Hf and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms.
DOI: 10.17188/1204267
title: Materials Data on Ba2CoCl6 by Materials Project

description: Ba2CoCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.17–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.63 Å. Co2+ is bonded to six Cl1- atoms to form edge-sharing CoCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.34–2.55 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Ba2+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Co2+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.
DOI: 10.17188/1204268
title: Materials Data on LaAs2 by Materials Project

description: LaAs2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.08–3.33 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.09–3.28 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.08–3.24 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.07–3.32 Å. There are eight inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) As–As bond lengths. In the second As+1.50- site, As+1.50- is bonded to five La3+ and one As+1.50- atom to form a mixture of distorted edge, face, and corner-sharing AsLa5As octahedra. The corner-sharing octahedra tilt angles range from 39–47°. In the third As+1.50- site, As+1.50- is bonded to five La3+ and one As+1.50- atom to form a mixture of distorted edge, face, and corner-sharing AsLa5As octahedra. The corner-sharing octahedra tilt angles range from 39–50°. In the fourth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) As–As bond lengths. In the fifth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. The As–As bond length is 2.60 Å. In the sixth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. The As–As bond length is 2.50 Å. In the seventh As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to five La3+ and one As+1.50- atom. In the eighth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to five La3+ and one As+1.50- atom.
DOI: 10.17188/1204269
title: Materials Data on Ag2HgO2 by Materials Project

description: Ag2HgO2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.62 Å) Hg–O bond lengths. O2- is bonded to two equivalent Ag1+ and two equivalent Hg2+ atoms to form corner-sharing OAg2Hg2 tetrahedra.
DOI: 10.17188/1204270
title: Materials Data on GaP2I9 by Materials Project

description: GaI4PI3PI2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight 15177-78-3 molecules, eight phosphorus triiodide molecules, and eight GaI4 clusters. In each GaI4 cluster, Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Ga–I bond distances ranging from 2.56–2.64 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1204271
title: Materials Data on Ba2Si3Ni by Materials Project

description: Ba2NiSi3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to two equivalent Ni and ten Si atoms to form a mixture of distorted face and corner-sharing BaSi10Ni2 cuboctahedra. Both Ba–Ni bond lengths are 3.57 Å. There are a spread of Ba–Si bond distances ranging from 3.55–3.70 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to one Ni and eight Si atoms. The Ba–Ni bond length is 3.29 Å. There are four shorter (3.34 Å) and four longer (3.46 Å) Ba–Si bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ba and six equivalent Si atoms. All Ni–Si bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Ba and six equivalent Si atoms. All Ni–Si bond lengths are 2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to six Ba, two equivalent Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ba, two equivalent Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å.
DOI: 10.17188/1204273
title: Materials Data on Gd4B3C4 by Materials Project

description: Gd4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.58–2.70 Å. In the second Gd3+ site, Gd3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.30–2.59 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.48 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second C+3.75- site, C+3.75- is bonded to five Gd3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CGd5B octahedra. The corner-sharing octahedral tilt angles are 10°.
DOI: 10.17188/1204274
title: Materials Data on Cu7PSe6 by Materials Project

description: Cu7PSe6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 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 2.46–2.64 Å. In the third 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 2.42–2.84 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.59 Å. In the fifth 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 2.46–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the seventh 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 2.41–2.91 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.
DOI: 10.17188/1204275
title: Materials Data on La3RuI3 by Materials Project

description: La3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to three equivalent Ru and three I atoms to form distorted LaRu3I3 octahedra that share corners with four equivalent LaRu2I4 octahedra and edges with eight LaRu3I3 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are one shorter (2.89 Å) and two longer (3.02 Å) La–Ru bond lengths. There are one shorter (3.47 Å) and two longer (3.63 Å) La–I bond lengths. In the second La site, La is bonded to two equivalent Ru and four I atoms to form a mixture of distorted corner and edge-sharing LaRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. Both La–Ru bond lengths are 2.94 Å. There are a spread of La–I bond distances ranging from 3.27–3.57 Å. In the third La site, La is bonded in a 6-coordinate geometry to one Ru and five I atoms. The La–Ru bond length is 2.52 Å. There are a spread of La–I bond distances ranging from 3.31–3.60 Å. Ru is bonded to six La atoms to form RuLa6 octahedra that share corners with four equivalent ILa5 square pyramids, edges with four equivalent RuLa6 octahedra, and edges with four equivalent ILa5 square pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the second I site, I is bonded to five La atoms to form distorted ILa5 square pyramids that share corners with four equivalent RuLa6 octahedra, edges with four equivalent RuLa6 octahedra, and edges with four equivalent ILa5 square pyramids. The corner-sharing octahedra tilt angles range from 12–16°. In the third I site, I is bonded in a distorted T-shaped geometry to three La atoms.
DOI: 10.17188/1204277
title: Materials Data on ZnCN2 by Materials Project

description: ZnCN2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.06 Å) Zn–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one C4+ atom.
DOI: 10.17188/1204279
title: Materials Data on K2Cu2Te5 by Materials Project

description: K2Cu2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Te+0.80- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.86 Å. Cu1+ is bonded to four Te+0.80- atoms to form a mixture of distorted edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.67 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 7-coordinate geometry to four equivalent K1+, two equivalent Cu1+, and one Te+0.80- atom. The Te–Te bond length is 2.88 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to four equivalent K1+, two equivalent Cu1+, and one Te+0.80- atom. The Te–Te bond length is 2.86 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Te+0.80- atoms.
DOI: 10.17188/1204280
title: Materials Data on LiAuS by Materials Project

description: LiAuS crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Li–Au bond lengths are 3.03 Å. There are two shorter (2.56 Å) and two longer (2.58 Å) Li–S bond lengths. Au1+ is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Au1+ atoms.
DOI: 10.17188/1204281
title: Materials Data on Ba(PN2)2 by Materials Project

description: Ba(PN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.83–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form distorted BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (3.05 Å) and six longer (3.40 Å) Ba–N bond lengths. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent P5+ atoms.
DOI: 10.17188/1204282
title: Materials Data on TaCl5 by Materials Project

description: TaCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six TaCl5 clusters. Ta5+ is bonded to six Cl1- atoms to form edge-sharing TaCl6 octahedra. There are a spread of Ta–Cl bond distances ranging from 2.28–2.57 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1204283
title: Materials Data on Sm10Se19 by Materials Project

description: Sm10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 2.98–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 3.00–3.19 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.11 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Sm3+ and two equivalent Se+1.58- atoms. There are one shorter (2.58 Å) and one longer (2.85 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids. In the fourth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms. In the fifth Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Se+1.58- atoms. In the sixth Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids.
DOI: 10.17188/1204284
title: Materials Data on Bi2(SeO3)3 by Materials Project

description: Bi2(SeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.93 Å. In the second Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.81 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Bi4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi4+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi4+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi4+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi4+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi4+ and one Se+3.33+ atom.
DOI: 10.17188/1204285
title: Materials Data on Cs4SiSe4 by Materials Project

description: Cs4SiSe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Se2- atoms to form distorted CsSe6 octahedra that share corners with three equivalent SiSe4 tetrahedra, edges with three equivalent CsSe6 octahedra, and a faceface with one SiSe4 tetrahedra. There are three shorter (3.73 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CsSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–Se bond lengths are 2.32 Å. In the second Si4+ site, Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share faces with four equivalent CsSe6 octahedra. All Si–Se bond lengths are 2.31 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to six Cs1+ and one Si4+ atom.