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DOE OSTI2020

Materials Data on FeS2 by Materials Project

FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted edge and corner-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on OsC3I2O3 by Materials Project

OsC3O3I2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one OsC3O3I2 sheet oriented in the (0, 0, 1) direction. Os2- is bonded to three C+3.33+ and three I1- atoms to form distorted edge-sharing OsC3I3 octahedra. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There are one shorter (2.79 Å) and two longer (2.81 Å) Os–I bond lengths. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and two equivalent I1- atoms. Both O–I bond lengths are 3.75 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Os2- and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFeTe2 by Materials Project

NbFeTe2 crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one NbFeTe2 sheet oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are two shorter (2.83 Å) and two longer (2.86 Å) Nb–Te bond lengths. Fe2+ is bonded in a 5-coordinate geometry to one Fe2+ and four Te2- atoms. The Fe–Fe bond length is 2.46 Å. There are a spread of Fe–Te bond distances ranging from 2.61–2.64 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl2 by Materials Project

MoCl2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two MoCl2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are one shorter (2.39 Å) and four longer (2.49 Å) Mo–Cl bond lengths. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi2TeSe by Materials Project

TaNi2TeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TaNi2TeSe sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 2-coordinate geometry to eight Ni, one Te, and two equivalent Se atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.74 Å. The Ta–Te bond length is 3.01 Å. Both Ta–Se bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. There are one shorter (2.43 Å) and one longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.39 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.38 Å. Te is bonded in a 4-coordinate geometry to one Ta and four Ni atoms. Se is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Ag2P2S11 by Materials Project

Ti2Ag2P2S11 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ti2Ag2P2S11 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to seven S2- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid, edges with two PS4 tetrahedra, and a faceface with one TiS7 pentagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.32–2.65 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.87 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Co2PdSe12 by Materials Project

Co2Nb4PdSe12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Co2Nb4PdSe12 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form NbSe6 octahedra that share a cornercorner with one NbSe6 pentagonal pyramid, edges with four NbSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.57–2.73 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form NbSe6 octahedra that share a cornercorner with one NbSe6 pentagonal pyramid, edges with four NbSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.56–2.74 Å. In the third Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share a cornercorner with one NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–Se bond distances ranging from 2.55–2.65 Å. In the fourth Nb+4.50+ site, Nb+4.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share a cornercorner with one NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–Se bond distances ranging from 2.55–2.64 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.37–2.42 Å. In the second Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent NbSe6 octahedra, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.37–2.43 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Pd–Se bond distances ranging from 2.47–2.50 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Co2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nb+4.50+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nb+4.50+ and two equivalent Co2+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Co2+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Pd2+ atom. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Co2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.50+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2O5 by Materials Project

V2O5 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one V2O5 sheet oriented in the (0, 1, 0) direction. V5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of V–O bond distances ranging from 1.81–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2WO8 by Materials Project

WP2O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two WP2O8 sheets oriented in the (0, 0, 1) direction. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.72–2.17 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 WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and two longer (1.50 Å) C–C bond length. In the second C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdInGaS4 by Materials Project

CdInGaS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CdInGaS4 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.57 Å) Cd–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with six equivalent GaS4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.56 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing SCdGa3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third S2- site, S2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SCd3In tetrahedra. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH3O2 by Materials Project

LiOHH2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiOHH2O sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlHO2 by Materials Project

AlOOH crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AlOOH sheets oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2SO4 by Materials Project

H2SO4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two H2SO4 sheets oriented in the (0, 0, 1) direction. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH9O5 by Materials Project

NaH9O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaH9O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3BrO by Materials Project

H3OBr crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three H3OBr sheets oriented in the (0, 0, 1) direction. H1+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.08 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. Br1- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3BrO by Materials Project

H3OBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H3OBr sheet oriented in the (1, 1, 1) direction. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.09 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two HTeO3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the third Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.90–2.16 Å. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.90–2.16 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Te atoms.

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