cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266358
title: Materials Data on Rb4Hf3S14 by Materials Project

description: Rb4Hf3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.39–4.02 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven S+1.14- atoms to form distorted HfS7 pentagonal bipyramids that share an edgeedge with one HfS7 pentagonal bipyramid and a faceface with one HfS8 hexagonal bipyramid. There are a spread of Hf–S bond distances ranging from 2.44–2.77 Å. In the second Hf4+ site, Hf4+ is bonded to eight S+1.14- atoms to form distorted face-sharing HfS8 hexagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.56–2.69 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Hf4+, and one S+1.14- atom. The S–S bond length is 2.10 Å. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two Hf4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Rb1+, two Hf4+, and one S+1.14- atom. The S–S bond length is 2.11 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Hf4+ atoms. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Rb1+ and one Hf4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Hf4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Hf4+, and one S+1.14- atom.
DOI: 10.17188/1266359
title: Materials Data on Rb4Zr3Se14 by Materials Project

description: Rb4Zr3Se14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–4.17 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven Se+1.14- atoms to form distorted ZrSe7 pentagonal bipyramids that share an edgeedge with one ZrSe7 pentagonal bipyramid and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.59–2.90 Å. In the second Zr4+ site, Zr4+ is bonded to eight Se+1.14- atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.86 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Zr4+ atoms. In the second Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two Zr4+ atoms. In the third Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two Rb1+, two Zr4+, and two Se+1.14- atoms. There are one shorter (2.48 Å) and one longer (2.92 Å) Se–Se bond lengths. In the fourth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Zr4+ atoms. In the fifth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to four Rb1+ and one Zr4+ atom. In the sixth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Zr4+, and one Se+1.14- atom. In the seventh Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Zr4+, and one Se+1.14- atom.
DOI: 10.17188/1266360
title: Materials Data on Np5Ge3 by Materials Project

description: Np5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 6-coordinate geometry to two equivalent Np and four equivalent Ge atoms. Both Np–Np bond lengths are 2.54 Å. All Np–Ge bond lengths are 2.96 Å. In the second Np site, Np is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Np–Ge bond distances ranging from 2.83–3.05 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to eight equivalent Np and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a distorted q6 geometry to ten Np atoms.
DOI: 10.17188/1266361
title: Materials Data on Sc3B2Rh5 by Materials Project

description: Sc3Rh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.82–2.98 Å. There are one shorter (2.73 Å) and two longer (2.87 Å) Sc–B bond lengths. In the second Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sc–Rh bond lengths are 2.72 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Sc and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.
DOI: 10.17188/1266362
title: Materials Data on Sc2CrB2Rh5 by Materials Project

description: Sc2CrRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.80–2.95 Å. There are one shorter (2.67 Å) and two longer (2.85 Å) Sc–B bond lengths. Cr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Cr–Rh bond lengths are 2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Cr, and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.24 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.
DOI: 10.17188/1266363
title: Materials Data on Sc2MnB2Rh5 by Materials Project

description: Sc2MnRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.80–2.95 Å. There are one shorter (2.65 Å) and two longer (2.87 Å) Sc–B bond lengths. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Mn, and two equivalent B atoms. Both Rh–B bond lengths are 2.19 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.
DOI: 10.17188/1266364
title: Materials Data on Sc2FeB2Rh5 by Materials Project

description: Sc2FeRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.78–2.94 Å. There are one shorter (2.64 Å) and two longer (2.83 Å) Sc–B bond lengths. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.62 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.25 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.
DOI: 10.17188/1266365
title: Materials Data on Sc2GaB2Rh5 by Materials Project

description: Sc2Rh5GaB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.78–2.95 Å. There are one shorter (2.65 Å) and two longer (2.84 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Ga, and two equivalent B atoms. Both Rh–Ga bond lengths are 2.63 Å. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.
DOI: 10.17188/1266366
title: Materials Data on Ti3Al2NiN by Materials Project

description: Ti3NiAl2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a bent 150 degrees geometry to two equivalent Ni, four equivalent Al, and two equivalent N atoms. Both Ti–Ni bond lengths are 2.95 Å. There are two shorter (2.70 Å) and two longer (2.95 Å) Ti–Al bond lengths. Both Ti–N bond lengths are 2.12 Å. Ni is bonded to six equivalent Ti and six equivalent Al atoms to form distorted NiTi6Al6 cuboctahedra that share edges with six equivalent NTi6 octahedra and faces with six equivalent NiTi6Al6 cuboctahedra. All Ni–Al bond lengths are 2.46 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ti, three equivalent Ni, and three equivalent Al atoms. All Al–Al bond lengths are 2.66 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent NTi6 octahedra and edges with six equivalent NiTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.
DOI: 10.17188/1266367
title: Materials Data on CrPbO4 by Materials Project

description: PbCrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1266368
title: Materials Data on Pr5Co19B6 by Materials Project

description: Pr5Co19B6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Pr–Co bond lengths are 2.94 Å. All Pr–B bond lengths are 2.97 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Pr and six equivalent Co atoms. The Pr–Pr bond length is 3.34 Å. All Pr–Co bond lengths are 2.97 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to two Pr, twelve Co, and six equivalent B atoms. The Pr–Pr bond length is 3.10 Å. There are six shorter (2.90 Å) and six longer (3.00 Å) Pr–Co bond lengths. All Pr–B bond lengths are 2.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.47 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. All Co–Co bond lengths are 2.48 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the fourth Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six Co atoms.
DOI: 10.17188/1266369
title: Materials Data on Er3Si3O10F by Materials Project

description: Er3FO10Si3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- and one F1- atom. There are a spread of Er–O bond distances ranging from 2.24–2.70 Å. The Er–F bond length is 2.28 Å. In the second Er3+ site, Er3+ is bonded to six O2- and one F1- atom to form ErO6F pentagonal bipyramids that share corners with six SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.21–2.45 Å. The Er–F bond length is 2.38 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Er–O bond distances ranging from 2.28–2.58 Å. The Er–F bond length is 2.23 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6F pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Si4+ atom. F1- is bonded in a 3-coordinate geometry to three Er3+ atoms.
DOI: 10.17188/1266370
title: Materials Data on PH7CN2O5 by Materials Project

description: CPN2H7O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CPN2H7O5 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.30 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom.
DOI: 10.17188/1266371
title: Materials Data on K4H6C2O9 by Materials Project

description: K4C2H6O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both K–H bond lengths are 2.76 Å. There are a spread of K–O bond distances ranging from 2.78–2.83 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both K–H bond lengths are 2.85 Å. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.79 Å) and one longer (2.97 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 1.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms.
DOI: 10.17188/1266372
title: Materials Data on Zr11Sb18 by Materials Project

description: Zr11Sb18 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are six inequivalent Zr+3.82+ sites. In the first Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.93–3.08 Å. In the second Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.85–3.27 Å. In the third Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are four shorter (2.96 Å) and four longer (3.04 Å) Zr–Sb bond lengths. In the fourth Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.83–3.42 Å. In the fifth Zr+3.82+ site, Zr+3.82+ is bonded in a 6-coordinate geometry to six Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.85–3.24 Å. In the sixth Zr+3.82+ site, Zr+3.82+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.87–3.18 Å. There are five inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 4-coordinate geometry to four Zr+3.82+ atoms. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.82+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 4-coordinate geometry to four Zr+3.82+ atoms. In the fourth Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.82+ atoms. In the fifth Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.82+ atoms.
DOI: 10.17188/1266373
title: Materials Data on UTlH(SeO4)2 by Materials Project

description: UTlH(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.47 Å. Tl1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.39 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.80 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one Tl1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se4+ atom.