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DOE OSTI2020

Materials Data on In2Te5 by Materials Project

In2Te5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two In2Te5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.92 Å. In the second In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.93 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a rectangular see-saw-like geometry to four Te+0.80- atoms. There are a spread of Te–Te bond distances ranging from 2.99–3.15 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Te5 by Materials Project

Re2Te5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Re2Te5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. In the second Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.72–2.77 Å. In the third Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.76 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re5+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re5+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ atom. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re5+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH9C2NO3F by Materials Project

C2PNH9O3F crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two C2PNH9O3F sheets oriented in the (0, 1, 0) direction. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3-, two H1+, and one O2- atom to form corner-sharing CH2NO tetrahedra. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.39 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+, two O2-, and one F1- atom. The P–H bond length is 1.41 Å. There is one shorter (1.50 Å) and one longer (1.52 Å) P–O bond length. The P–F bond length is 1.60 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C2- and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two H1+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on I by Materials Project

I crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two I sheets oriented in the (0, 0, 1) direction. I is bonded in a square co-planar geometry to four equivalent I atoms. All I–I bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2CuS3 by Materials Project

CuFe2S3 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two CuFe2S3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.25 Å) Fe–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPbF3 by Materials Project

RbPbF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two RbPbF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form distorted corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.20–2.54 Å. In the second Pb2+ site, Pb2+ is bonded to five F1- atoms to form corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.19–2.54 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmClF by Materials Project

SmClF crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SmClF sheet oriented in the (0, 0, 1) direction. Sm2+ is bonded in a 8-coordinate geometry to four equivalent Cl1- and four equivalent F1- atoms. All Sm–Cl bond lengths are 2.88 Å. All Sm–F bond lengths are 2.51 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sm2+ atoms. F1- is bonded in a 4-coordinate geometry to four equivalent Sm2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRuO3 by Materials Project

SrRuO3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RuO2 sheets oriented in the (0, 0, 1) direction and two SrO sheets oriented in the (0, 0, 1) direction. In each RuO2 sheet, Ru4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.84 Å. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. In each SrO sheet, Sr2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.62 Å. O2- is bonded in a rectangular see-saw-like geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbClF by Materials Project

PbFCl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PbFCl sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a distorted single-bond geometry to four equivalent Cl1- and one F1- atom. All Pb–Cl bond lengths are 2.97 Å. The Pb–F bond length is 2.21 Å. Cl1- is bonded to four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing ClPb4 tetrahedra. F1- is bonded in a single-bond geometry to one Pb2+ atom.

36 MATERIALS SCIENCE↗
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↗