cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190996
title: Materials Data on Nd4Si2Se3O7 by Materials Project

description: Nd4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.97 Å) and two longer (3.02 Å) Nd–Se bond lengths. There are a spread of Nd–O bond distances ranging from 2.52–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.98 Å) and two longer (3.01 Å) Nd–Se bond lengths. There are one shorter (2.40 Å) and two longer (2.51 Å) Nd–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted square co-planar geometry to four equivalent Nd3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.41 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom.
DOI: 10.17188/1190997
title: Materials Data on Al2Pt by Materials Project

description: PtAl2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.58 Å. Al is bonded to four equivalent Pt atoms to form a mixture of corner and edge-sharing AlPt4 tetrahedra.
DOI: 10.17188/1190998
title: Materials Data on Ba3Ta5O15 by Materials Project

description: Ba3Ta5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.87 Å) and four longer (2.89 Å) Ba–O bond lengths. There are two inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ta–O bond distances ranging from 1.98–2.07 Å. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta+4.80+ atoms.
DOI: 10.17188/1190999
title: Materials Data on Nd(FeSb3)4 by Materials Project

description: NdFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent Sb+1.25- atoms to form NdSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Nd–Sb bond lengths are 3.41 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent NdSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.98 Å) and one longer (3.05 Å) Sb–Sb bond lengths.
DOI: 10.17188/1191000
title: Materials Data on Ba2Yb(CuO2)4 by Materials Project

description: YbBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Yb–O bond lengths are 2.43 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+2.25+ atoms.
DOI: 10.17188/1191001
title: Materials Data on Sb2(PSe3)3 by Materials Project

description: Sb2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four Sb2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.68–2.76 Å. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.74–3.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.17 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb+1.50+ and one P5+ atom.
DOI: 10.17188/1191002
title: Materials Data on TmMg by Materials Project

description: TmMg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. All Mg–Tm bond lengths are 3.25 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1191003
title: Materials Data on Pr(PdO2)2 by Materials Project

description: Pr(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.55 Å) Pr–O bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent Pr4+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing OPr2Pd2 tetrahedra.
DOI: 10.17188/1191004
title: Materials Data on Nd(PdO2)2 by Materials Project

description: Nd(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Nd–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent Nd2+ and two equivalent Pd3+ atoms to form a mixture of distorted edge and corner-sharing ONd2Pd2 tetrahedra.
DOI: 10.17188/1191005
title: Materials Data on Y(PdO2)2 by Materials Project

description: Y(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.34 Å) and four longer (2.46 Å) Y–O bond lengths. Pd is bonded in a square co-planar geometry to four equivalent O atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pd–O bond lengths. O is bonded to two equivalent Y and two equivalent Pd atoms to form a mixture of edge and corner-sharing OY2Pd2 tetrahedra.
DOI: 10.17188/1191006
title: Materials Data on NaZr2TiF11 by Materials Project

description: NaZr2TiF11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, edges with two equivalent TiF6 octahedra, and edges with four equivalent ZrF7 pentagonal bipyramids. There are a spread of Na–F bond distances ranging from 2.23–2.79 Å. Zr3+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with three equivalent TiF6 octahedra, a cornercorner with one ZrF7 pentagonal bipyramid, edges with two equivalent NaF8 hexagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of Zr–F bond distances ranging from 1.99–2.19 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids and edges with two equivalent NaF8 hexagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.11 Å) Ti–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr3+, and one Ti4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Zr3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr3+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Na1+ and one Zr3+ atom.
DOI: 10.17188/1191007
title: Materials Data on GdSnF7 by Materials Project

description: GdSnF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Gd–F bond distances ranging from 2.23–2.42 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 Gd3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Gd3+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Sn4+ atom.
DOI: 10.17188/1191008
title: Materials Data on Sm5Ge4 by Materials Project

description: Sm5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sm–Ge bond distances ranging from 2.93–3.16 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.71 Å. In the third Sm site, Sm is bonded to six Ge atoms to form corner-sharing SmGe6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sm–Ge bond distances ranging from 3.04–3.22 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sm and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sm and one Ge atom.
DOI: 10.17188/1191009
title: Materials Data on Cu(IrS2)2 by Materials Project

description: CuIr2S4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ir+3.50+ is bonded to six equivalent S2- atoms to form IrS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent IrS6 octahedra. All Ir–S bond lengths are 2.38 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Cu–S bond lengths are 2.33 Å. S2- is bonded to three equivalent Ir+3.50+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuIr3 trigonal pyramids.
DOI: 10.17188/1191010
title: Materials Data on LiTmSiO4 by Materials Project

description: LiTmSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 2.19–2.27 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TmO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Tm–O bond distances ranging from 2.20–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TmO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 Li1+, two equivalent Tm3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Tm3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Tm3+, and one Si4+ atom.
DOI: 10.17188/1191011
title: Materials Data on HgTe by Materials Project

description: HgTe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hg2+ is bonded to five equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing HgTe5 trigonal bipyramids. There are a spread of Hg–Te bond distances ranging from 3.02–3.06 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Hg2+ atoms.
DOI: 10.17188/1191012
title: Materials Data on Na6FeSe4 by Materials Project

description: Na6FeSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one FeSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.88–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.97–3.58 Å. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. All Fe–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to nine Na1+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Fe2+ atom.
DOI: 10.17188/1191013
title: Materials Data on BaSmC2O6F by Materials Project

description: BaSmC2O6F crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.86 Å. All Ba–F bond lengths are 3.02 Å. In the second Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form edge-sharing BaO12 cuboctahedra. All Ba–O bond lengths are 2.98 Å. Sm3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are three shorter (2.46 Å) and six longer (2.63 Å) Sm–O bond lengths. The Sm–F bond length is 2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Sm3+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Sm3+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Sm3+ atom.
DOI: 10.17188/1191014
title: Materials Data on Sr(PIr)2 by Materials Project

description: Sr(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are one shorter (3.20 Å) and four longer (3.37 Å) Sr–Ir bond lengths. There are a spread of Sr–P bond distances ranging from 3.11–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Sr and four equivalent P atoms. There are two shorter (2.34 Å) and two longer (2.42 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Sr and four equivalent P atoms. There are two shorter (2.29 Å) and two longer (2.34 Å) Ir–P bond lengths. P is bonded to three equivalent Sr and four Ir atoms to form a mixture of distorted corner, edge, and face-sharing PSr3Ir4 pentagonal bipyramids.
DOI: 10.17188/1191015
title: Materials Data on Ag7AsS6 by Materials Project

description: Ag7AsS6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.84 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Ag–S bond lengths. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.21 Å) and one longer (2.23 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing SAg3As tetrahedra. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra.
DOI: 10.17188/1191016
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Keatite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.