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DOE OSTI2020

Materials Data on Ta2CuO6 by Materials Project

CuTa2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three 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. There are three 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 bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first 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 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. There are four 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 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 bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is quartz (alpha)-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three 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 (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are three 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 bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first 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 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. There are five 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 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 bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first 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 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. There are six 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 bent 150 degrees geometry to two 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 bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on TiPO4F by Materials Project

TiPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. Both Ti–F bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent TiO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. Both Ti–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.

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Materials Data on LuP2H4NO7 by Materials Project

LuP2O7NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one LuP2O7 framework. In the LuP2O7 framework, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.27 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 LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

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Materials Data on Ga12OF36 by Materials Project

(GaF3)24O2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional and consists of two water molecules and one GaF3 framework. In the GaF3 framework, there are four inequivalent Ga sites. In the first Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is five shorter (1.92 Å) and one longer (1.93 Å) Ga–F bond length. In the second Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. All Ga–F bond lengths are 1.92 Å. In the third Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. All Ga–F bond lengths are 1.92 Å. In the fourth Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is five shorter (1.92 Å) and one longer (1.93 Å) Ga–F bond length. There are fourteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the sixth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the seventh F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the eighth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the ninth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the tenth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the twelfth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms.

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Materials Data on Sb5O14 by Materials Project

(Sb5O13)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Sb5O13 framework. In the Sb5O13 framework, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Sb–O bond distances ranging from 1.93–2.18 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.08 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Sb atoms.

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Materials Data on H4OF2 by Materials Project

(HF)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one (HF)2H2O sheet oriented in the (1, 0, 0) direction. there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.46 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.46 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.32 Å) H–F bond length. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three H1+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms.

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Materials Data on Sn2P3O10 by Materials Project

Sn2P3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sn+2.50+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.13–2.53 Å. There are three 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 SnO5 square pyramids and corners with two PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.59 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 four equivalent SnO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

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Materials Data on LaTh4OF19 by Materials Project

Th4LaOF19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to one O and eight F atoms. The Th–O bond length is 2.73 Å. There are a spread of Th–F bond distances ranging from 2.31–2.42 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.30–2.47 Å. In the third Th site, Th is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Th–F bond distances ranging from 2.29–2.60 Å. La is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of La–F bond distances ranging from 2.36–2.66 Å. O is bonded in a single-bond geometry to one Th atom. There are fourteen inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two Th and one La atom. In the second F site, F is bonded in a linear geometry to two equivalent Th atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fifth F site, F is bonded in a trigonal planar geometry to two Th and one La atom. In the sixth F site, F is bonded in a trigonal planar geometry to two equivalent Th and one La atom. In the seventh F site, F is bonded in a trigonal planar geometry to three Th atoms. In the eighth F site, F is bonded in a trigonal planar geometry to two Th and one La atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the eleventh F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the twelfth F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Th atoms.

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Materials Data on Ni(I5N3)2 by Materials Project

NiN2(IN2)2(I)8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; two nickel molecules; four IN2 clusters; and two I ribbons oriented in the (0, 1, 0) direction. In each IN2 cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one I1- atom. The N–I bond length is 1.97 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.97 Å. I1- is bonded in an L-shaped geometry to two N1+ atoms. In each I ribbon, there are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. There are one shorter (2.91 Å) and one longer (2.92 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a water-like geometry to two I1- atoms. The I–I bond length is 2.94 Å. In the third I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.95 Å. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two I1- atoms.

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Materials Data on Cu2P3O10 by Materials Project

Cu2P3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu+2.50+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic P2/c 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 are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 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 two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are ten 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 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 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 linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted 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.

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Materials Data on Te2SO7 by Materials Project

Te2SO7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.95 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Te4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Te4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are three 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 Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

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