cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270389
title: Materials Data on Na3B6NO13 by Materials Project

description: Na3B6NO13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.88 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.75 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.
DOI: 10.17188/1270390
title: Materials Data on Ta6S by Materials Project

description: Ta6S crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta6S sheet oriented in the (0, 2, -1) direction. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to two Ta atoms. There are one shorter (2.02 Å) and one longer (2.11 Å) Ta–Ta bond lengths. In the second Ta site, Ta is bonded in a distorted single-bond geometry to two Ta and one S atom. The Ta–Ta bond length is 2.09 Å. The Ta–S bond length is 2.15 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fourth Ta site, Ta is bonded in a distorted T-shaped geometry to three Ta atoms. There are one shorter (2.09 Å) and one longer (2.38 Å) Ta–Ta bond lengths. In the fifth Ta site, Ta is bonded in a single-bond geometry to one Ta and one S atom. The Ta–S bond length is 1.89 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one Ta and one S atom. The Ta–Ta bond length is 2.02 Å. The Ta–S bond length is 2.19 Å. In the seventh Ta site, Ta is bonded in a distorted linear geometry to two equivalent Ta atoms. S is bonded in a 3-coordinate geometry to three Ta atoms.
DOI: 10.17188/1270391
title: Materials Data on Sr4Ti5(Si2O11)2 by Materials Project

description: Sr4Ti5(Si2O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.94 Å) and four longer (2.04 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–1.96 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 three TiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to two Sr2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms.
DOI: 10.17188/1270392
title: Materials Data on BaLa4Cu5O12 by Materials Project

description: La4BaCu5O12 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.96–3.13 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.98 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.99 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and faces with two equivalent BaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.92 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and faces with two equivalent BaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1270393
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 1.60–1.65 Å. In the second 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 1.62–1.65 Å. In the third 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 1.62–1.65 Å. There are eight 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 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 bent 150 degrees 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 equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1270394
title: Materials Data on Ba5Er2ZrAl2O13 by Materials Project

description: Ba5Er2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.77 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, faces with four equivalent ErO6 octahedra, and a faceface with one AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.38 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.93 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.23 Å) and three longer (2.25 Å) Er–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–O bond lengths are 2.12 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ErO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to four Ba2+, one Er3+, and one Zr4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4ErZr octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Er3+, and one Al3+ atom.
DOI: 10.17188/1270395
title: Materials Data on Rb2CdSiO4 by Materials Project

description: Rb2CdSiO4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.24 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.07 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.30 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.26 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.33 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.65 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.74 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, two Cd2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, two Cd2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom.
DOI: 10.17188/1270396
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four 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 (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second 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 1.63–1.65 Å. In the third 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 1.62–1.65 Å. In the fourth 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 (1.64 Å) Si–O bond length. There are eight 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 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 Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1270397
title: Materials Data on Sc2Te5O13 by Materials Project

description: Sc2Te5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.31 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.47 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.12 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.48 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.55 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.62 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.29 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Te4+ atom.
DOI: 10.17188/1270398
title: Materials Data on Na2UF6 by Materials Project

description: Na2UF6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are three shorter (2.31 Å) and three longer (2.38 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.58 Å. In the third Na1+ site, Na1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.38 Å) and three longer (2.41 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.51–2.53 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.43 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one U4+ atom to form distorted FNa3U trigonal pyramids that share corners with thirteen FNa2U2 tetrahedra, corners with four equivalent FNa3U trigonal pyramids, edges with four FNa2U2 tetrahedra, and edges with two equivalent FNa3U trigonal pyramids. In the second F1- site, F1- is bonded to three Na1+ and one U4+ atom to form distorted FNa3U tetrahedra that share corners with fourteen FNa2U2 tetrahedra, corners with three equivalent FNa3U trigonal pyramids, edges with three FNa2U2 tetrahedra, and edges with three equivalent FNa3U trigonal pyramids. In the third F1- site, F1- is bonded to two Na1+ and two U4+ atoms to form distorted FNa2U2 tetrahedra that share corners with thirteen FNa2U2 tetrahedra, corners with four equivalent FNa3U trigonal pyramids, edges with five FNa2U2 tetrahedra, and an edgeedge with one FNa3U trigonal pyramid. In the fourth F1- site, F1- is bonded to two Na1+ and two U4+ atoms to form distorted FNa2U2 tetrahedra that share corners with eleven FNa2U2 tetrahedra, corners with six equivalent FNa3U trigonal pyramids, and edges with six FNa2U2 tetrahedra.
DOI: 10.17188/1270400
title: Materials Data on ReSb(OF4)2 by Materials Project

description: ReSb(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ReSb(OF4)2 ribbons oriented in the (0, 1, 0) direction. Re7+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. Both Re–O bond lengths are 1.70 Å. There are a spread of Re–F bond distances ranging from 1.85–2.26 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.00 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.89 Å) and two longer (2.01 Å) Sb–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Re7+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1270401
title: Materials Data on FeSO3 (SG:148) 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