cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269613
title: Materials Data on CuAs2S4(O2F3)4 by Materials Project

description: CuAs2S4(O2F3)4 is Modderite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuAs2S4(O2F3)4 clusters. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.31 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.48 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.48 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1269614
title: Materials Data on RbFeF4 by Materials Project

description: RbFeF4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 3.06 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.91 Å) and four longer (1.99 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom.
DOI: 10.17188/1269615
title: Materials Data on TlPO3 by Materials Project

description: TlPO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.31 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1269616
title: Materials Data on KNaSiF6 by Materials Project

description: KNaSiF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.15 Å. Na1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.82 Å. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.71–1.74 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+, one Na1+, and one Si4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, two equivalent Na1+, and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Na1+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, three equivalent Na1+, and one Si4+ atom.
DOI: 10.17188/1269617
title: Materials Data on CsBa(BO2)3 by Materials Project

description: CsBaB3O6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.36 Å. 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 a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. There are three 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 1.33–1.42 Å. In the second 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 1.33–1.42 Å. In the third 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 1.33–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ba2+, and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom.
DOI: 10.17188/1269618
title: Materials Data on Pr30Ti24Se58I8O25 by Materials Project

description: Pr30Ti24Se58O25I8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to five Se, two equivalent O, and one I atom. There are a spread of Pr–Se bond distances ranging from 3.02–3.25 Å. Both Pr–O bond lengths are 2.48 Å. The Pr–I bond length is 3.30 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Se and four equivalent O atoms. All Pr–Se bond lengths are 3.12 Å. All Pr–O bond lengths are 2.46 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 2-coordinate geometry to four Se and two equivalent O atoms. There are two shorter (2.47 Å) and two longer (3.04 Å) Ti–Se bond lengths. Both Ti–O bond lengths are 1.92 Å. In the second Ti site, Ti is bonded to five Se and one O atom to form a mixture of distorted face and corner-sharing TiSe5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.47 Å) and four longer (2.61 Å) Ti–Se bond lengths. The Ti–O bond length is 2.11 Å. In the third Ti site, Ti is bonded in an octahedral geometry to six Se atoms. There are two shorter (2.59 Å) and four longer (2.62 Å) Ti–Se bond lengths. There are five inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to three equivalent Ti atoms. In the second Se site, Se is bonded in a distorted hexagonal planar geometry to three equivalent Pr and three equivalent Ti atoms. In the third Se site, Se is bonded in a 1-coordinate geometry to four equivalent Pr and one Ti atom. In the fourth Se site, Se is bonded to two equivalent Pr and two Ti atoms to form distorted SePr2Ti2 trigonal pyramids that share corners with two equivalent SePr4Ti square pyramids, corners with two equivalent OPr3Ti tetrahedra, corners with four equivalent SePr2Ti2 trigonal pyramids, edges with two equivalent SePr4Ti square pyramids, edges with two equivalent OPr3Ti tetrahedra, and an edgeedge with one SePr2Ti2 trigonal pyramid. In the fifth Se site, Se is bonded to four equivalent Pr and one Ti atom to form distorted SePr4Ti square pyramids that share corners with five equivalent SePr4Ti square pyramids, corners with four equivalent OPr3Ti tetrahedra, corners with four equivalent SePr2Ti2 trigonal pyramids, edges with two equivalent OPr3Ti tetrahedra, and edges with four equivalent SePr2Ti2 trigonal pyramids. There are two inequivalent O sites. In the first O site, O is bonded to three Pr and one Ti atom to form OPr3Ti tetrahedra that share corners with two equivalent SePr4Ti square pyramids, corners with two equivalent OPr3Ti tetrahedra, corners with two equivalent SePr2Ti2 trigonal pyramids, an edgeedge with one SePr4Ti square pyramid, edges with two equivalent OPr3Ti tetrahedra, and edges with two equivalent SePr2Ti2 trigonal pyramids. In the second O site, O is bonded in an octahedral geometry to six equivalent Ti atoms. I is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms.
DOI: 10.17188/1269619
title: Materials Data on NpIO by Materials Project

description: NpOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NpOI sheet oriented in the (0, 0, 1) direction. Np3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Np–O bond lengths are 2.32 Å. All Np–I bond lengths are 3.39 Å. O2- is bonded to four equivalent Np3+ atoms to form a mixture of edge and corner-sharing ONp4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Np3+ atoms.
DOI: 10.17188/1269620
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with five MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight SiO4 tetrahedra and edges with three equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.54 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 five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–78°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1269621
title: Materials Data on NaFeF3 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1269622
title: Materials Data on Ca2SiO4 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1269623
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269624
title: Materials Data on RbPS3 by Materials Project

description: RbPS3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are six shorter (3.65 Å) and four longer (3.83 Å) Rb–S bond lengths. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.16 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1269625
title: Materials Data on Ba5Ru2Cl2O9 by Materials Project

description: Ba5Ru2Cl2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.23 Å. There are two shorter (3.26 Å) and one longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.67–3.04 Å. The Ba–Cl bond length is 3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are three shorter (2.72 Å) and one longer (2.89 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.17–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.02 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.82–3.04 Å. The Ba–Cl bond length is 3.21 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.14 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru5+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent ClBa5 trigonal bipyramids, an edgeedge with one ClBa5 trigonal bipyramid, and faces with two equivalent OBa4Ru2 octahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with four equivalent OBa4Ru2 octahedra, corners with two equivalent ClBa5 trigonal bipyramids, edges with two equivalent OBa4Ru2 octahedra, and edges with two equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–44°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1269626
title: Materials Data on La4S3N2 by Materials Project

description: La4N2S3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four S2- atoms. Both La–N bond lengths are 2.43 Å. There are a spread of La–S bond distances ranging from 3.04–3.10 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.42 Å) La–N bond lengths. There are two shorter (2.94 Å) and two longer (2.95 Å) La–S bond lengths. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, an edgeedge with one NLa4 tetrahedra, and edges with three equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with five equivalent SLa6 octahedra, corners with four equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, an edgeedge with one SLa6 octahedra, edges with three equivalent NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–58°. In the second S2- site, S2- is bonded to six La3+ atoms to form SLa6 octahedra that share corners with four equivalent NLa4 tetrahedra, corners with ten equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, edges with four equivalent NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids.
DOI: 10.17188/1269627
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Keatite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269628
title: Materials Data on Pr3CuGeS7 by Materials Project

description: Pr3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.19 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.27 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Ge4+ atom.
DOI: 10.17188/1269629
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Si4+ atoms.