cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192463
title: Materials Data on NaSmSiO4 by Materials Project

description: NaSmSiO4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.77 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.87 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sm3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, three equivalent Sm3+, and one Si4+ atom. In the third O2- site, O2- is bonded to four equivalent Na1+, one Sm3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONa4SmSi octahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1192464
title: Materials Data on CsTiP2O7 by Materials Project

description: CsTiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.55 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Cs1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms.
DOI: 10.17188/1192465
title: Materials Data on Cs2WS4 by Materials Project

description: Cs2WS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.75–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.80 Å. W6+ is bonded in a tetrahedral geometry to four S2- atoms. All W–S bond lengths are 2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Cs1+ and one W6+ atom. In the third S2- site, S2- is bonded to four Cs1+ and one W6+ atom to form distorted corner-sharing SCs4W square pyramids.
DOI: 10.17188/1192466
title: Materials Data on BaHo2O4 by Materials Project

description: BaHo2O4 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 2.73–2.95 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ho–O bond distances ranging from 2.26–2.35 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Ho3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ho3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ho3+ atoms to form distorted edge-sharing OBa2Ho3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ho3+ atoms.
DOI: 10.17188/1192467
title: Materials Data on Th(PRu)2 by Materials Project

description: ThRu2P2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to five Ru and eight P atoms. There are a spread of Th–Ru bond distances ranging from 3.11–3.26 Å. There are a spread of Th–P bond distances ranging from 2.89–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Th and four P atoms. There are a spread of Ru–P bond distances ranging from 2.24–2.46 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to three equivalent Th and five P atoms. There are a spread of Ru–P bond distances ranging from 2.36–2.58 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 10-coordinate geometry to four equivalent Th, four Ru, and two equivalent P atoms. Both P–P bond lengths are 2.61 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Th and five Ru atoms.
DOI: 10.17188/1192468
title: Materials Data on Ho2SiSO4 by Materials Project

description: Ho2SiSO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. Both Ho–S bond lengths are 2.84 Å. There are a spread of Ho–O bond distances ranging from 2.29–2.48 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Ho–S bond lengths. There are a spread of Ho–O bond distances ranging from 2.40–2.51 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom.
DOI: 10.17188/1192469
title: Materials Data on Mn2SiSe4 by Materials Project

description: Mn2SiSe4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with eight MnSe6 octahedra, corners with four equivalent SiSe4 tetrahedra, edges with two equivalent MnSe6 octahedra, and an edgeedge with one SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Se bond distances ranging from 2.69–2.77 Å. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra, corners with two equivalent SiSe4 tetrahedra, edges with four MnSe6 octahedra, and edges with two equivalent SiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–Se bond distances ranging from 2.70–2.74 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with six MnSe6 octahedra and edges with three MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are one shorter (2.29 Å) and three longer (2.32 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Mn2+ and one Si4+ atom to form distorted corner-sharing SeMn3Si trigonal pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom.
DOI: 10.17188/1192470
title: Materials Data on LaSn2Rh by Materials Project

description: LaRhSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Rh and ten Sn atoms. All La–Rh bond lengths are 3.45 Å. There are a spread of La–Sn bond distances ranging from 3.54–3.74 Å. In the second La site, La is bonded in a 8-coordinate geometry to six equivalent Rh and nine Sn atoms. There are four shorter (3.50 Å) and two longer (3.59 Å) La–Rh bond lengths. There are a spread of La–Sn bond distances ranging from 3.25–3.54 Å. Rh is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.66–2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to five La, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.86 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Rh, and one Sn atom. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four La and three equivalent Rh atoms.
DOI: 10.17188/1192471
title: Materials Data on K2ErF5 by Materials Project

description: K2ErF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.92 Å. Er3+ is bonded to seven F1- atoms to form distorted edge-sharing ErF7 pentagonal bipyramids. There are a spread of Er–F bond distances ranging from 2.18–2.28 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Er3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Er3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Er3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Er3+ atom.
DOI: 10.17188/1192472
title: Materials Data on K2Na3TlO4 by Materials Project

description: K2Na3TlO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent TlO4 tetrahedra, corners with ten NaO4 tetrahedra, edges with two equivalent KO6 octahedra, edges with two equivalent TlO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.28 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one KO6 octahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Na–O bond distances ranging from 2.34–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent TlO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, edges with two equivalent KO6 octahedra, an edgeedge with one TlO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–O bond distances ranging from 2.25–2.51 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with six NaO4 tetrahedra, edges with two equivalent KO6 octahedra, and edges with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Tl–O bond distances ranging from 2.18–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one Tl3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one Tl3+ atom.
DOI: 10.17188/1192473
title: Materials Data on KNb(PO4)2 by Materials Project

description: KNb(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.39 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.76–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom.
DOI: 10.17188/1192474
title: Materials Data on SmAs by Materials Project

description: AsSm is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent As3- atoms to form a mixture of corner and edge-sharing SmAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–As bond lengths are 2.98 Å. As3- is bonded to six equivalent Sm3+ atoms to form a mixture of corner and edge-sharing AsSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192475
title: Materials Data on Ba2Ca(PdO2)3 by Materials Project

description: Ba2Ca(PdO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.87 Å) and two longer (3.26 Å) Ba–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.46 Å) Ca–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Ca2+, and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2CaPd2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Ca2+, and two equivalent Pd2+ atoms.
DOI: 10.17188/1192476
title: Materials Data on Y3Ge4 by Materials Project

description: Y3Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.92–3.19 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.00–3.11 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.87 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Y and three Ge atoms.
DOI: 10.17188/1192477
title: Materials Data on Rb2Si3SnO9 by Materials Project

description: Rb2SnSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.25 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1192478
title: Materials Data on Ni2Ge by Materials Project

description: Ni2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to six equivalent Ni and five equivalent Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.64–2.78 Å. There are a spread of Ni–Ge bond distances ranging from 2.37–2.77 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to eight Ni and five equivalent Ge atoms. Both Ni–Ni bond lengths are 2.62 Å. There are a spread of Ni–Ge bond distances ranging from 2.42–2.63 Å. Ge is bonded in a 10-coordinate geometry to ten Ni atoms.
DOI: 10.17188/1192479
title: Materials Data on Yb3Cu6Sn5 by Materials Project

description: Yb3Cu6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Cu and eight equivalent Sn atoms to form distorted YbCu4Sn8 cuboctahedra that share edges with two equivalent SnYb4Cu8 cuboctahedra and faces with two equivalent YbCu4Sn8 cuboctahedra. All Yb–Cu bond lengths are 3.15 Å. All Yb–Sn bond lengths are 3.46 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Cu and eight Sn atoms. There are two shorter (3.06 Å) and four longer (3.22 Å) Yb–Cu bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.21–3.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Yb, four equivalent Cu, and four Sn atoms. All Cu–Cu bond lengths are 2.66 Å. There are two shorter (2.67 Å) and two longer (2.92 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Yb, two equivalent Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.76 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, four Cu, and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the second Sn site, Sn is bonded to four equivalent Yb and eight Cu atoms to form SnYb4Cu8 cuboctahedra that share edges with two equivalent YbCu4Sn8 cuboctahedra and faces with two equivalent SnYb4Cu8 cuboctahedra.
DOI: 10.17188/1192480
title: Materials Data on Pr3SiAgSe7 by Materials Project

description: Pr3AgSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.03–3.25 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Ag–Se bond lengths are 2.58 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.
DOI: 10.17188/1192481
title: Materials Data on Hf5Ge3 by Materials Project

description: Hf5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Hf–Ge bond lengths are 2.84 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.74–2.99 Å. Ge is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1192482
title: Materials Data on Sm3Rh2 by Materials Project

description: Sm3Rh2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Sm–Rh bond distances ranging from 2.88–3.29 Å. In the second Sm site, Sm is bonded in an octahedral geometry to six equivalent Rh atoms. All Sm–Rh bond lengths are 3.02 Å. In the third Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Rh atoms. There are three shorter (2.90 Å) and three longer (3.11 Å) Sm–Rh bond lengths. Rh is bonded in a 8-coordinate geometry to eight Sm atoms.