cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269170
title: Materials Data on Yb3B5O12 by Materials Project

description: Yb3B5O12 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.67 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.53 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Yb3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Yb3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Yb3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Yb3+ and two B3+ atoms.
DOI: 10.17188/1269171
title: Materials Data on Ho(CrSi)2 by Materials Project

description: HoCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 2.98 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.45 Å.
DOI: 10.17188/1269172
title: Materials Data on Si(Sn3O4)2 by Materials Project

description: Si(Sn3O4)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.51 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sn2+ and one Si4+ atom.
DOI: 10.17188/1269173
title: Materials Data on Cs3Ga2F9 by Materials Project

description: Cs3Ga2F9 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.51 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.21–3.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.85 Å) and three longer (2.05 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. In the fourth Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Ga3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in an L-shaped geometry to four Cs1+ and two Ga3+ atoms.
DOI: 10.17188/1269174
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m 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. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. 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 five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. 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. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269175
title: Materials Data on SrB2F8 by Materials Project

description: SrB2F8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.57 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.41 Å) and two longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom.
DOI: 10.17188/1269177
title: Materials Data on DyTiClO3 by Materials Project

description: DyTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.49 Å. There are a spread of Dy–Cl bond distances ranging from 2.85–3.17 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODyTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Ti4+ atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Dy3+ atoms.
DOI: 10.17188/1269178
title: Materials Data on YSeF by Materials Project

description: YSeF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to five equivalent Se2- and two equivalent F1- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.17 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Y–F bond lengths. Se2- is bonded to five equivalent Y3+ and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing SeY5F3 hexagonal bipyramids. There are a spread of Se–F bond distances ranging from 3.00–3.18 Å. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and three equivalent Se2- atoms.
DOI: 10.17188/1269179
title: Materials Data on AuCS2Cl3 by Materials Project

description: AuCS2Cl3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight AuCS2Cl3 clusters. Au3+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Au–S bond lengths. There are one shorter (2.33 Å) and one longer (2.34 Å) Au–Cl bond lengths. C4+ is bonded in a trigonal planar geometry to two S2- and one Cl1- atom. Both C–S bond lengths are 1.69 Å. The C–Cl bond length is 1.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Au3+ and one C4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Au3+ and one C4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1269180
title: Materials Data on Ga3Pb5F19 by Materials Project

description: Ga3Pb5F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.90–1.99 Å. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.96 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1269181
title: Materials Data on BaHgO2 by Materials Project

description: HgBaO2 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Hg2+ atom.
DOI: 10.17188/1269182
title: Materials Data on RbTl(SO4)2 by Materials Project

description: RbTl(SO4)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six equivalent TlO6 pentagonal pyramids, edges with six equivalent RbO12 cuboctahedra, and edges with six equivalent SO4 tetrahedra. There are six shorter (3.06 Å) and six longer (3.48 Å) Rb–O bond lengths. Tl3+ is bonded to six equivalent O2- atoms to form distorted TlO6 pentagonal pyramids that share corners with six equivalent RbO12 cuboctahedra and corners with six equivalent SO4 tetrahedra. All Tl–O bond lengths are 2.29 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 pentagonal pyramids and edges with three equivalent RbO12 cuboctahedra. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tl3+, and one S6+ atom.
DOI: 10.17188/1269183
title: Materials Data on BaCa(PO3)4 by Materials Project

description: CaBa(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.19 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.41 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1269184
title: Materials Data on Sr2Sc2B4O11 by Materials Project

description: Sr2Sc2B4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.11 Å. Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 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 1.36–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1269185
title: Materials Data on MgH6(CO3)2 by Materials Project

description: MgH6(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MgH6(CO3)2 sheets oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom.
DOI: 10.17188/1269186
title: Materials Data on Cs2Zr(IO3)6 by Materials Project

description: Cs2Zr(O3I)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.22 Å) and three longer (3.27 Å) Cs–O bond lengths. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 5-coordinate geometry to three O2- atoms.
DOI: 10.17188/1269187
title: Materials Data on GeXeF10 by Materials Project

description: XeF5GeF5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four XeF5 clusters and two GeF5 ribbons oriented in the (1, 0, 0) direction. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is one shorter (1.97 Å) and four longer (1.98 Å) Xe–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In each GeF5 ribbon, Ge is bonded to six F atoms to form corner-sharing GeF6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ge–F bond distances ranging from 1.79–1.94 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ge atom. In the second F site, F is bonded in a single-bond geometry to one Ge atom. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent Ge atoms.
DOI: 10.17188/1269188
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the orthorhombic Pcca 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 1.62–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 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: 10.17188/1269189
title: Materials Data on NaZr2FeF11 (SG:12) 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