cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192483
title: Materials Data on Sr2ZnGe2O7 by Materials Project

description: Sr2ZnGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.91 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Zn–O bond lengths are 1.98 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr3Ge tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ge2 tetrahedra.
DOI: 10.17188/1192484
title: Materials Data on NaYGeO4 by Materials Project

description: NaYGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent YO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.40–2.56 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent YO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Y–O bond distances ranging from 2.23–2.37 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Y3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Y3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one Ge4+ atom.
DOI: 10.17188/1192485
title: Materials Data on TmCu(BO2)5 by Materials Project

description: TmCu(BO2)5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.49 Å) Tm–O bond lengths. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Cu2+, and one B3+ atom.
DOI: 10.17188/1192486
title: Materials Data on SrNi5As3 by Materials Project

description: SrNi5As3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Sr–As bond distances ranging from 3.17–3.40 Å. There are three inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.30–2.44 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Ni–As bond lengths are 2.44 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.39–2.42 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Sr2+ and seven Ni+1.40+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Sr2+ and six Ni+1.40+ atoms.
DOI: 10.17188/1192487
title: Materials Data on Ba5Sb4 by Materials Project

description: Ba5Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.87 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.91 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.72 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing SbBa7 pentagonal bipyramids. In the third Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom.
DOI: 10.17188/1192488
title: Materials Data on Tl5Te3 by Materials Project

description: Tl5Te3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te+1.67- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.69 Å. In the second Tl1+ site, Tl1+ is bonded to six Te+1.67- atoms to form corner-sharing TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are two shorter (3.23 Å) and four longer (3.45 Å) Tl–Te bond lengths. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to ten Tl1+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms.
DOI: 10.17188/1192489
title: Materials Data on Ba2TaN3 by Materials Project

description: Ba2TaN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.34 Å. Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–1.99 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ta5+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1192490
title: Materials Data on Rb3Sn4Au by Materials Project

description: Rb3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Au and four equivalent Sn atoms. Both Rb–Au bond lengths are 3.69 Å. There are two shorter (3.82 Å) and two longer (4.00 Å) Rb–Sn bond lengths. In the second Rb site, Rb is bonded in a 1-coordinate geometry to one Au and eight Sn atoms. The Rb–Au bond length is 3.57 Å. There are a spread of Rb–Sn bond distances ranging from 3.85–4.11 Å. Au is bonded in a 8-coordinate geometry to four Rb and four Sn atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four equivalent Rb and one Au atom. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six Rb and one Au atom.
DOI: 10.17188/1192491
title: Materials Data on Yb11Sb10 by Materials Project

description: Yb11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Yb+2.73+ sites. In the first Yb+2.73+ site, Yb+2.73+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.45 Å. In the second Yb+2.73+ site, Yb+2.73+ is bonded to seven Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing YbSb7 pentagonal bipyramids. There are a spread of Yb–Sb bond distances ranging from 3.16–3.55 Å. In the third Yb+2.73+ site, Yb+2.73+ is bonded to seven Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing YbSb7 pentagonal bipyramids. There are a spread of Yb–Sb bond distances ranging from 2.97–3.73 Å. In the fourth Yb+2.73+ site, Yb+2.73+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.51–3.61 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to eight Yb+2.73+ and two Sb3- atoms. There are one shorter (2.94 Å) and one longer (3.34 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.73+ atoms. In the third Sb3- site, Sb3- is bonded in a 11-coordinate geometry to seven Yb+2.73+ and four Sb3- atoms. Both Sb–Sb bond lengths are 3.03 Å. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Yb+2.73+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.73+ atoms.
DOI: 10.17188/1192492
title: Materials Data on Y2Si2O7 by Materials Project

description: Y2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent YO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.51 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 equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.70 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 equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two Si4+ atoms.
DOI: 10.17188/1192493
title: Materials Data on Au3F8 by Materials Project

description: Au3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Au+2.67+ sites. In the first Au+2.67+ site, Au+2.67+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.95–2.02 Å. In the second Au+2.67+ site, Au+2.67+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Au–F bond distances ranging from 2.15–2.78 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Au+2.67+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Au+2.67+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Au+2.67+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au+2.67+ atom.
DOI: 10.17188/1192494
title: Materials Data on CsEr3Se5 by Materials Project

description: CsEr3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.89 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–Se bond distances ranging from 2.80–2.97 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Er–Se bond distances ranging from 2.79–2.96 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–Se bond distances ranging from 2.81–2.90 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and four Er3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the fifth Se2- site, Se2- is bonded to five Er3+ atoms to form edge-sharing SeEr5 square pyramids.
DOI: 10.17188/1192495
title: Materials Data on BaPr2O4 by Materials Project

description: BaPr2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Pr–O bond distances ranging from 2.39–2.49 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Pr–O bond distances ranging from 2.36–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Pr3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OBa2Pr3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pr3+ atoms.
DOI: 10.17188/1192496
title: Materials Data on Ti3Rh5 by Materials Project

description: Ti3Rh5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight Rh atoms. There are a spread of Ti–Rh bond distances ranging from 2.55–2.71 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to ten Rh atoms. There are a spread of Ti–Rh bond distances ranging from 2.60–2.88 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Ti atoms. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ti atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to six Ti atoms.
DOI: 10.17188/1192497
title: Materials Data on SmSnF7 by Materials Project

description: SmSnF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.25–2.43 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sm3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm3+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm3+ and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Sm3+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Sm3+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm3+ and one Sn4+ atom.
DOI: 10.17188/1192498
title: Materials Data on GdRh by Materials Project

description: GdRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 3.01 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1192499
title: Materials Data on SmC10 by Materials Project

description: SmC10 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sm2+ is bonded in a 2-coordinate geometry to twenty-two C+0.20- atoms. There are a spread of Sm–C bond distances ranging from 2.73–3.33 Å. There are three inequivalent C+0.20- sites. In the first C+0.20- site, C+0.20- is bonded in a distorted trigonal planar geometry to two equivalent Sm2+ and three C+0.20- atoms. There are a spread of C–C bond distances ranging from 1.43–1.46 Å. In the second C+0.20- site, C+0.20- is bonded in a 3-coordinate geometry to two equivalent Sm2+ and three C+0.20- atoms. The C–C bond length is 1.44 Å. In the third C+0.20- site, C+0.20- is bonded in a 4-coordinate geometry to three equivalent Sm2+ and three C+0.20- atoms. The C–C bond length is 1.46 Å.
DOI: 10.17188/1192500
title: Materials Data on TmGa3Ru by Materials Project

description: TmRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Tm–Ru bond lengths are 3.20 Å. There are eight shorter (2.93 Å) and two longer (3.20 Å) Tm–Ga bond lengths. Ru is bonded to four equivalent Tm and eight equivalent Ga atoms to form distorted RuTm4Ga8 cuboctahedra that share corners with four equivalent RuTm4Ga8 cuboctahedra, edges with four equivalent GaTm6 octahedra, and faces with eight equivalent RuTm4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tm atoms to form GaTm6 octahedra that share corners with six equivalent GaTm6 octahedra and edges with twelve equivalent RuTm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Ru atoms.
DOI: 10.17188/1192501
title: Materials Data on KHfPdF7 by Materials Project

description: KHfPdF7 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.11 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with four equivalent PdF6 octahedra and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Hf–F bond distances ranging from 2.00–2.14 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent HfF7 pentagonal bipyramids and an edgeedge with one HfF7 pentagonal bipyramid. There are four shorter (2.20 Å) and two longer (2.23 Å) Pd–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one Pd2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Hf4+, and one Pd2+ atom.
DOI: 10.17188/1192502
title: Materials Data on Mo5As4 by Materials Project

description: Mo5As4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five equivalent As3- atoms to form a mixture of distorted corner and edge-sharing MoAs5 square pyramids. There are a spread of Mo–As bond distances ranging from 2.51–2.69 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Mo–As bond lengths are 2.82 Å. As3- is bonded in a 6-coordinate geometry to six Mo+2.40+ atoms.