cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655600
title: Materials Data on ThP2O9 by Materials Project

description: ThP2O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.81 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.75 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom. In the second O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the sixth O site, O is bonded in a linear geometry to one Th and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.34 Å. In the ninth O site, O is bonded in a water-like geometry to one Th and one O atom.
DOI: 10.17188/1655601
title: Materials Data on Tb7FeI12 by Materials Project

description: Tb7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent I atoms to form edge-sharing TbI6 octahedra. All Tb–I bond lengths are 3.05 Å. In the second Tb site, Tb is bonded to one Fe and five I atoms to form distorted TbFeI5 octahedra that share corners with three equivalent TbFeI5 octahedra and edges with six TbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Fe bond length is 2.62 Å. There are a spread of Tb–I bond distances ranging from 3.10–3.46 Å. Fe is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms.
DOI: 10.17188/1655602
title: Materials Data on LiV3Zn2O8 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
DOI: 10.17188/1655603
title: Materials Data on Ba3SrSm2(CuO2)6 by Materials Project

description: Ba3SrSm2(CuO2)6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.92 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.93 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.93 Å) Ba–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.81 Å) and four longer (2.83 Å) Sr–O bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sm–O bond lengths are 2.46 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.44 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.49 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Sm3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two equivalent Cu+1.67+ atoms.
DOI: 10.17188/1655604
title: Materials Data on Ca3Hf2AlFeSiO12 by Materials Project

description: Ca3Hf2FeAlSiO12 is Esseneite-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.57 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.13 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.90 Å) and two longer (1.91 Å) Fe–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.79 Å) and two longer (1.80 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Si–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one Hf4+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2HfFe tetrahedra. In the second O2- site, O2- is bonded to two Ca2+, one Hf4+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2HfFe tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Hf4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Hf4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Hf4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Hf4+, and one Si4+ atom.
DOI: 10.17188/1655606
title: Materials Data on SrIn3Au by Materials Project

description: SrAuIn3 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two SrAuIn3 sheets oriented in the (0, 0, 1) direction. Sr is bonded in a 12-coordinate geometry to four equivalent Au and eight In atoms. All Sr–Au bond lengths are 3.47 Å. There are four shorter (3.56 Å) and four longer (3.79 Å) Sr–In bond lengths. Au is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. There are one shorter (2.73 Å) and four longer (2.89 Å) Au–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted water-like geometry to two equivalent Sr and two equivalent Au atoms. In the second In site, In is bonded in a distorted single-bond geometry to four equivalent Sr and one Au atom.
DOI: 10.17188/1655607
title: Materials Data on NbCrO4 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
DOI: 10.17188/1655609
title: Materials Data on Pu2Se3 by Materials Project

description: Pu2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded to seven Se2- atoms to form a mixture of distorted corner and edge-sharing PuSe7 pentagonal bipyramids. There are a spread of Pu–Se bond distances ranging from 2.88–2.96 Å. In the second Pu3+ site, Pu3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pu–Se bond distances ranging from 2.96–3.45 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Pu3+ atoms to form a mixture of distorted corner and edge-sharing SePu5 square pyramids. In the second Se2- site, Se2- is bonded to five Pu3+ atoms to form a mixture of distorted corner and edge-sharing SePu5 square pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to five Pu3+ atoms.
DOI: 10.17188/1655610
title: Materials Data on ZrTl2PbS4 by Materials Project

description: ZrTl2PbS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with two equivalent ZrS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Zr–S bond distances ranging from 2.56–2.67 Å. Tl1+ is bonded to six S2- atoms to form distorted TlS6 octahedra that share corners with three equivalent ZrS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent ZrS6 octahedra, edges with three equivalent PbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Tl–S bond distances ranging from 3.09–3.39 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with two equivalent PbS6 octahedra, edges with four equivalent ZrS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Pb–S bond distances ranging from 2.94–2.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Zr4+, three equivalent Tl1+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing SZr2Tl3Pb octahedra. The corner-sharing octahedral tilt angles are 7°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+, three equivalent Tl1+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1655611
title: Materials Data on Bi2Pd3PtO8 by Materials Project

description: PtPd3Bi2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pt4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pt–O bond distances ranging from 2.09–2.25 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pd–O bond lengths are 1.26 Å. In the second Pd2+ site, Pd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pd–O bond lengths are 1.65 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.31 Å) Pd–O bond lengths. Bi3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 1.91–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Pd2+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Pt4+, one Pd2+, and one O2- atom. The O–O bond length is 1.56 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pt4+, one Bi3+, and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pt4+, one Pd2+, and one Bi3+ atom.
DOI: 10.17188/1655613
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.74–2.92 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.25 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.23 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.25 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.74–2.92 Å. In the sixth Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.08 Å. In the seventh Mg2+ site, Mg2+ is bonded in a linear geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.30 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.24 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to ten Mg2+ and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to ten Mg2+ and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms.
DOI: 10.17188/1655614
title: Materials Data on K3B5PH2O13 by Materials Project

description: K3B5PH2O13 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.66–3.35 Å. In the second K site, K is bonded in a 12-coordinate geometry to two equivalent H and ten O atoms. Both K–H bond lengths are 2.78 Å. There are a spread of K–O bond distances ranging from 2.77–3.27 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.97 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms. In the second O site, O is bonded in a water-like geometry to two K, one B, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent K and two equivalent B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two K and two B atoms.
DOI: 10.17188/1655615
title: Materials Data on Er(Fe5Mo)2 by Materials Project

description: Er(MoFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Er–Mo bond lengths are 3.05 Å. There are a spread of Er–Fe bond distances ranging from 3.01–3.24 Å. Mo is bonded in a 10-coordinate geometry to one Er, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.44 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe8Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Mo, and eight Fe atoms. There are four shorter (2.45 Å) and two longer (2.66 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe8Mo2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.61 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.41 Å.
DOI: 10.17188/1655616
title: Materials Data on Li3FeBAsO7 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
DOI: 10.17188/1655617
title: Materials Data on SrMg6Mo by Materials Project

description: SrMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Mo atoms to form SrMg10Mo2 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrMg10Mo2 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent MoSr2Mg10 cuboctahedra, faces with two equivalent SrMg10Mo2 cuboctahedra, faces with two equivalent MgSr2Mg10 cuboctahedra, and faces with two equivalent MoSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.16–3.40 Å. Both Sr–Mo bond lengths are 3.26 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.52 Å. Both Mg–Mo bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrMg10Mo2 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrMg10Mo2 cuboctahedra, faces with two equivalent SrMg10Mo2 cuboctahedra, faces with two equivalent MgSr2Mg10 cuboctahedra, and faces with six equivalent MoSr2Mg10 cuboctahedra. There are four shorter (3.17 Å) and two longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Mo atoms. There are one shorter (3.25 Å) and one longer (3.32 Å) Mg–Mg bond lengths. There are one shorter (3.02 Å) and one longer (3.54 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.29 Å. Mo is bonded to two equivalent Sr and ten Mg atoms to form MoSr2Mg10 cuboctahedra that share corners with six equivalent MoSr2Mg10 cuboctahedra, edges with four equivalent SrMg10Mo2 cuboctahedra, faces with two equivalent SrMg10Mo2 cuboctahedra, faces with two equivalent MoSr2Mg10 cuboctahedra, and faces with six equivalent MgSr2Mg10 cuboctahedra.
DOI: 10.17188/1655619
title: Materials Data on K2RbAs by Materials Project

description: RbK2As is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two rubidium molecules and two K2As clusters. In each K2As cluster, K1+ is bonded in a single-bond geometry to one As3- atom. The K–As bond length is 3.16 Å. As3- is bonded in a linear geometry to two equivalent K1+ atoms.
DOI: 10.17188/1655620
title: Materials Data on UH10CSe2(NO2)4 by Materials Project

description: UNH4Se2O8CN3H6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two guanidinium molecules and one UNH4Se2O8 ribbon oriented in the (1, 0, 1) direction. In the UNH4Se2O8 ribbon, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.55 Å. N is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N and one O2- atom. The H–O bond length is 1.71 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one U6+ and one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Se2- atom.