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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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. All Si–O bond lengths are 1.62 Å. 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. All Si–O bond lengths are 1.62 Å. 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. In the sixth 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 thirteen 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 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 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. 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 bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2Si4O11 by Materials Project

Mg2Si4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a see-saw-like geometry to four O atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mg–O bond length. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Mg atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Mg and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta2O7 by Materials Project

(TaO3)4O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one TaO3 framework. In the TaO3 framework, there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SbF4 by Materials Project

SbF4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbF4 ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.89–2.01 Å. In the third Sb site, Sb is bonded in a 5-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.52 Å. In the fourth Sb site, Sb is bonded to six F atoms to form distorted corner-sharing SbF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Sb–F bond distances ranging from 1.91–2.42 Å. There are sixteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on FeP2HO7 by Materials Project

FeHP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.21 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 two equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyP5O14 by Materials Project

DyP5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.48 Å. There are five 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 1.49–1.63 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 1.48–1.63 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 1.48–1.58 Å. In the fourth 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 1.48–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.63 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 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. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MnFe2(PO9)2 by Materials Project

MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.81–2.45 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Mn and one O atom. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Mn and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Mo8O45 by Materials Project

Sm2Mo8O41(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one Sm2Mo8O41 ribbon oriented in the (1, 0, 0) direction. In the Sm2Mo8O41 ribbon, Sm is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.76 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.47 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.30 Å. In the fourth Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.59 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sm atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the orthorhombic I2_12_12_1 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 (1.64 Å) and two longer (1.67 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 (1.65 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 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.

36 MATERIALS SCIENCE↗
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Materials Data on Sb2S2O9 by Materials Project

Sb2S2O9 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.58 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on EuP5O14 by Materials Project

EuP5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.47 Å. There are five 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 1.48–1.63 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 1.47–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.62 Å) P–O bond length. In the fourth 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 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.57 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one P5+ atom. 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 bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on V(TeO3)4 by Materials Project

V(TeO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share edges with three TeO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.20 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one VO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent VO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.80 Å. In the fourth Te5+ site, Te5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one V4+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one V4+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NbSi4O13 by Materials Project

(Nb(SiO3)4)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Nb(SiO3)4 framework. In the Nb(SiO3)4 framework, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP2O7 by Materials Project

LiFeP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.70 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.48 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe2(PO9)2 by Materials Project

MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.65–2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is four shorter (1.82 Å) and two longer (1.91 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mn atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaUP3O11 by Materials Project

NaUP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.48 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 UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3NF10 by Materials Project

(In3F10)2N2 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In3F10 framework. In the In3F10 framework, there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with four InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.10 Å) and four longer (2.11 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of In–F bond distances ranging from 2.10–2.23 Å. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of In–F bond distances ranging from 2.09–2.23 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two In3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two In3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeF2 by Materials Project

BeF2 is quartz (beta)-like structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent F1- atoms to form corner-sharing BeF4 tetrahedra. All Be–F bond lengths are 1.56 Å. F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗