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At least 631 records · Page 35
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DOE OSTI2020

Materials Data on Sc2PbS4 by Materials Project

Sc2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.57–2.66 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.05–3.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbAlF6 by Materials Project

LiYbAlF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent YbF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–F bond lengths are 2.03 Å. Yb2+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. All Yb–F bond lengths are 2.26 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent YbF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Yb2+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2O3 by Materials Project

Nd2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. In the second Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Nd–O bond lengths are 2.41 Å. O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc2P3 by Materials Project

Tc2P3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tc+0.50+ sites. In the first Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Tc–P bond distances ranging from 2.30–2.75 Å. In the second Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Tc–P bond distances ranging from 2.40–2.43 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.24 Å. In the second P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to four Tc+0.50+ atoms. In the third P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2AgF4 by Materials Project

Cs2AgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.23 Å. Ag2+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.21 Å) and four longer (2.29 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Cs1+ and one Ag2+ atom to form distorted FCs5Ag octahedra that share corners with seventeen FCs5Ag octahedra, edges with eight equivalent FCs5Ag octahedra, and faces with four equivalent FCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms to form distorted FCs4Ag2 octahedra that share corners with fourteen FCs5Ag octahedra, edges with two equivalent FCs4Ag2 octahedra, and faces with eight FCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Pr2O3 by Materials Project

Pr2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are four shorter (2.40 Å) and two longer (2.49 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pr–O bond lengths are 2.43 Å. O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CdSe3 by Materials Project

Ba2CdSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with three equivalent BaSe7 pentagonal bipyramids, corners with four equivalent CdSe4 tetrahedra, edges with eleven BaSe7 pentagonal bipyramids, and edges with three equivalent CdSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.26–3.58 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with seven BaSe7 pentagonal bipyramids, edges with seven BaSe7 pentagonal bipyramids, edges with four equivalent CdSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.37–3.49 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent BaSe7 pentagonal bipyramids, corners with two equivalent CdSe4 tetrahedra, and edges with seven BaSe7 pentagonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.67–2.72 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the second Se2- site, Se2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 52–57°. In the third Se2- site, Se2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 22–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CdTe3 by Materials Project

Ba2CdTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with three equivalent BaTe7 pentagonal bipyramids, corners with four equivalent CdTe4 tetrahedra, edges with eleven BaTe7 pentagonal bipyramids, and edges with three equivalent CdTe4 tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.47–3.71 Å. In the second Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with seven BaTe7 pentagonal bipyramids, edges with seven BaTe7 pentagonal bipyramids, edges with four equivalent CdTe4 tetrahedra, and faces with two equivalent BaTe7 pentagonal bipyramids. There are a spread of Ba–Te bond distances ranging from 3.59–3.71 Å. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent BaTe7 pentagonal bipyramids, corners with two equivalent CdTe4 tetrahedra, and edges with seven BaTe7 pentagonal bipyramids. There are two shorter (2.85 Å) and two longer (2.90 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted edge, corner, and face-sharing TeBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 51–57°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the third Te2- site, Te2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted edge, corner, and face-sharing TeBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 23–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2GeS4 by Materials Project

Mg2GeS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with four MgS6 octahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mg–S bond distances ranging from 2.59–2.64 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight MgS6 octahedra, corners with four equivalent GeS4 tetrahedra, edges with two equivalent MgS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mg–S bond distances ranging from 2.58–2.67 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six MgS6 octahedra and edges with three MgS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are one shorter (2.21 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ge4+ atom. In the third S2- site, S2- is bonded to three Mg2+ and one Ge4+ atom to form distorted corner-sharing SMg3Ge trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2HgS3 by Materials Project

Ba2HgS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with four equivalent HgS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, and edges with three equivalent HgS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.14–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with four equivalent HgS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.25–3.38 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent HgS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Hg–S bond distances ranging from 2.58–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedra tilt angles range from 21–57°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Hg2+ atoms. In the third S2- site, S2- is bonded to five Ba2+ and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedra tilt angles range from 52–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2TeO6 by Materials Project

Tl2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent TlO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Tl–O bond distances ranging from 2.22–2.34 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent TlO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Tl–O bond distances ranging from 2.25–2.36 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TlO6 octahedra and edges with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent TlO6 octahedra and edges with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(SnP3)2 by Materials Project

Sr5(SnP3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven P3- atoms to form distorted SrP7 pentagonal bipyramids that share corners with nine SrP6 octahedra, corners with four equivalent SnP4 tetrahedra, edges with two SrP6 octahedra, edges with two equivalent SrP7 pentagonal bipyramids, edges with two equivalent SnP4 tetrahedra, faces with two equivalent SrP6 octahedra, and faces with three equivalent SrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–54°. There are a spread of Sr–P bond distances ranging from 3.22–3.34 Å. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with five SrP6 octahedra, corners with six equivalent SrP7 pentagonal bipyramids, corners with four equivalent SnP4 tetrahedra, edges with two equivalent SrP6 octahedra, an edgeedge with one SrP7 pentagonal bipyramid, edges with two equivalent SnP4 tetrahedra, a faceface with one SrP6 octahedra, and faces with two equivalent SrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Sr–P bond distances ranging from 3.05–3.19 Å. In the third Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with six equivalent SrP6 octahedra, corners with six equivalent SrP7 pentagonal bipyramids, edges with two equivalent SrP6 octahedra, edges with two equivalent SrP7 pentagonal bipyramids, edges with four equivalent SnP4 tetrahedra, and faces with two equivalent SrP6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are four shorter (3.14 Å) and two longer (3.16 Å) Sr–P bond lengths. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share corners with four equivalent SrP6 octahedra, corners with four equivalent SrP7 pentagonal bipyramids, corners with two equivalent SnP4 tetrahedra, edges with four SrP6 octahedra, and edges with two equivalent SrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Sn–P bond distances ranging from 2.53–2.62 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sn4+ atoms. In the second P3- site, P3- is bonded to six Sr2+ and one Sn4+ atom to form a mixture of distorted edge, face, and corner-sharing PSr6Sn pentagonal bipyramids. In the third P3- site, P3- is bonded to six Sr2+ and one Sn4+ atom to form a mixture of distorted edge, face, and corner-sharing PSr6Sn pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ScTe2)2 by Materials Project

SrSc2Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sr–Te bond distances ranging from 3.41–3.65 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–Te bond distances ranging from 2.92–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–Te bond distances ranging from 2.91–3.01 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Sc3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeSr2Sc3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Sr2+ and three Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeSr2Sc3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm8S11 by Materials Project

Tm8S11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. In the second Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with five TmS6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of Tm–S bond distances ranging from 2.65–2.78 Å. In the third Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Tm–S bond distances ranging from 2.72–2.90 Å. In the fourth Tm site, Tm is bonded in a 6-coordinate geometry to eight S atoms. There are a spread of Tm–S bond distances ranging from 2.70–3.38 Å. In the fifth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.66 Å) and four longer (2.70 Å) Tm–S bond lengths. There are six inequivalent S sites. In the first S site, S is bonded in a distorted rectangular see-saw-like geometry to five Tm atoms. In the second S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share a cornercorner with one STm4 tetrahedra, corners with four equivalent STm5 trigonal bipyramids, and edges with five STm5 trigonal bipyramids. In the third S site, S is bonded to five Tm atoms to form a mixture of edge and corner-sharing STm5 trigonal bipyramids. In the fourth S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with two equivalent STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm5 trigonal bipyramids. In the fifth S site, S is bonded to four Tm atoms to form STm4 tetrahedra that share corners with two equivalent STm4 tetrahedra, corners with ten STm5 trigonal bipyramids, and edges with two equivalent STm5 trigonal bipyramids. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to four Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCr(WO4)2 by Materials Project

NaCr(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Na–O bond distances ranging from 2.38–2.42 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of W–O bond distances ranging from 1.77–2.25 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3V6(FeO6)4 by Materials Project

Mg3V6(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six VO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.03–2.54 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with five VO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with four FeO6 octahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of V–O bond distances ranging from 1.69–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with five FeO6 octahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of V–O bond distances ranging from 1.67–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three FeO6 octahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.91–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdWO4 by Materials Project

CdWO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight equivalent CdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Cd–O bond distances ranging from 2.27–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPO4 by Materials Project

CrPO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. 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 four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗