cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192517
title: Materials Data on Lu5(Co2Si7)2 by Materials Project

description: Lu5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.86–3.06 Å. In the second Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.85–3.06 Å. In the third Lu3+ site, Lu3+ is bonded to twelve Si+1.71- atoms to form LuSi12 cuboctahedra that share corners with four equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Lu–Si bond distances ranging from 2.87–3.02 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent LuSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.48 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.28–2.30 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 1-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Lu3+ and two Si+1.71- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Lu3+, one Co+2.25+, and two Si+1.71- atoms. The Si–Si bond length is 2.40 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Lu3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.57 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms.
DOI: 10.17188/1192518
title: Materials Data on NaTiP2O7 by Materials Project

description: NaTiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.74 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 2.01–2.12 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 32–54°. There are a spread of P–O bond distances ranging from 1.53–1.63 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 18–51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1192519
title: Materials Data on SrGeO3 by Materials Project

description: SrGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent GeO4 tetrahedra and edges with four GeO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.51–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra and edges with two equivalent SrO8 hexagonal bipyramids. There is two shorter (1.73 Å) and two longer (1.83 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, corners with two GeO4 tetrahedra, and an edgeedge with one SrO8 hexagonal bipyramid. There is two shorter (1.73 Å) and two longer (1.83 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OSr3Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ge4+ atoms.
DOI: 10.17188/1192520
title: Materials Data on Gd2Cu(SeO3)4 by Materials Project

description: Gd2Cu(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.78 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+, one Cu2+, and one Se4+ atom.
DOI: 10.17188/1192521
title: Materials Data on Hf5Sb3 by Materials Project

description: Hf5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.85–3.11 Å. In the second Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 trigonal bipyramids. There are a spread of Hf–Sb bond distances ranging from 2.85–3.05 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.83–3.23 Å. In the fourth Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 square pyramids. There are a spread of Hf–Sb bond distances ranging from 2.94–2.98 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Hf atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1192522
title: Materials Data on SrZrSi2O7 by Materials Project

description: SrZrSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.68 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.23 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 three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one Si4+ atom.
DOI: 10.17188/1192523
title: Materials Data on K2Te by Materials Project

description: K2Te is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing KTe4 tetrahedra. All K–Te bond lengths are 3.56 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1192524
title: Materials Data on Ba3(SnAs2)2 by Materials Project

description: Ba3(SnAs2)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 As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–As bond distances ranging from 3.37–3.53 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ba–As bond distances ranging from 3.30–3.50 Å. In the third Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ba–As bond distances ranging from 3.34–3.57 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.63–2.74 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.69 Å) and two longer (2.71 Å) Sn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form AsBa4Sn2 octahedra that share corners with eight AsBa5Sn octahedra and edges with eight AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°. In the second As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the third As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form AsBa5Sn octahedra that share corners with seven AsBa4Sn2 octahedra and edges with ten AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the fourth As3- site, As3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of edge and corner-sharing AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°.
DOI: 10.17188/1192526
title: Materials Data on ThCo9Si2 by Materials Project

description: ThCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 3.05–3.14 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Th, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.63 Å. All Co–Si bond lengths are 2.56 Å. In the second Co site, Co is bonded to two equivalent Th, eight Co, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CoTh2Co8Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.63 Å. There are one shorter (2.35 Å) and one longer (2.38 Å) Co–Si bond lengths. Si is bonded in a 10-coordinate geometry to ten Co atoms.
DOI: 10.17188/1192527
title: Materials Data on NdS by Materials Project

description: NdS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–S bond lengths are 2.88 Å. S2- is bonded to six equivalent Nd2+ atoms to form a mixture of edge and corner-sharing SNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192528
title: Materials Data on Mg4Ta2O9 by Materials Project

description: Mg4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.09 Å) and three longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six MgO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are three shorter (2.04 Å) and three longer (2.22 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine MgO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (1.92 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ta2 trigonal pyramids. In the second O2- site, O2- is bonded to three Mg2+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OMg3Ta trigonal pyramids.
DOI: 10.17188/1192529
title: Materials Data on Ho2Si3Rh by Materials Project

description: Ho2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve equivalent Si atoms to form HoSi12 cuboctahedra that share edges with twelve equivalent HoSi8Rh4 cuboctahedra and faces with eight HoSi12 cuboctahedra. All Ho–Si bond lengths are 3.07 Å. In the second Ho site, Ho is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of distorted face and edge-sharing HoSi8Rh4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.15 Å) Ho–Rh bond lengths. There are four shorter (3.02 Å) and four longer (3.11 Å) Ho–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Si atoms. All Rh–Si bond lengths are 2.37 Å. Si is bonded in a 1-coordinate geometry to six Ho, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1192530
title: Materials Data on Ho3CuSiS7 by Materials Project

description: Ho3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.75–3.15 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ho3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ho3+ and one Si4+ atom.
DOI: 10.17188/1192531
title: Materials Data on NaErGeO4 by Materials Project

description: NaErGeO4 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 ErO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent ErO6 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 2.38–2.55 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent ErO6 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 47–66°. There are a spread of Er–O bond distances ranging from 2.21–2.34 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent ErO6 octahedra, an edgeedge with one ErO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. 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 Er3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Er3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one Ge4+ atom.
DOI: 10.17188/1192532
title: Materials Data on Tl2Fe3S4 by Materials Project

description: Fe3Tl2S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.22 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Fe–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.43 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1192533
title: Materials Data on CaAl4 by Materials Project

description: Al4Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.33 Å) and eight longer (3.55 Å) Ca–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ca and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCa4Al8 cuboctahedra. There are four shorter (2.66 Å) and four longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ca and five Al atoms. The Al–Al bond length is 2.55 Å.
DOI: 10.17188/1192534
title: Materials Data on Rb5SiAs3 by Materials Project

description: Rb5SiAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four As3- atoms. There are a spread of Rb–As bond distances ranging from 3.71–3.99 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Rb–As bond distances ranging from 3.54–3.84 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Rb–As bond distances ranging from 3.65–3.75 Å. In the fourth Rb1+ site, Rb1+ is bonded to four As3- atoms to form distorted corner-sharing RbAs4 tetrahedra. There are a spread of Rb–As bond distances ranging from 3.53–3.59 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Rb–As bond distances ranging from 3.66–3.86 Å. Si4+ is bonded in a trigonal planar geometry to three As3- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to nine Rb1+ and one Si4+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to nine Rb1+ and one Si4+ atom.