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DOE OSTI2014

Materials Data on CsU2F9 by Materials Project

CsU2F9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CsU2F9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Cs–F bond distances ranging from 2.00–3.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.08–3.19 Å. There are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 1-coordinate geometry to three F1- atoms. There are a spread of U–F bond distances ranging from 1.70–2.34 Å. In the second U4+ site, U4+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of U–F bond distances ranging from 2.01–2.75 Å. In the third U4+ site, U4+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of U–F bond distances ranging from 1.35–2.64 Å. In the fourth U4+ site, U4+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of U–F bond distances ranging from 1.41–2.28 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ and one F1- atom. The F–F bond length is 1.51 Å. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two U4+ and one F1- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one F1- atom. The F–F bond length is 2.10 Å. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ and one U4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, two U4+, and three F1- atoms. There are one shorter (2.21 Å) and one longer (2.70 Å) F–F bond lengths. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ and one F1- atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one U4+ and one F1- atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two U4+ and one F1- atom. The F–F bond length is 1.53 Å. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, two U4+, and one F1- atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTe2Se by Materials Project

LaSeTe2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaSeTe2 sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a 5-coordinate geometry to four Te1- and five equivalent Se1- atoms. All La–Te bond lengths are 3.46 Å. There are one shorter (3.06 Å) and four longer (3.14 Å) La–Se bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. Se1- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTe2Se by Materials Project

NdSeTe2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NdSeTe2 sheets oriented in the (0, 1, 0) direction. Nd3+ is bonded in a 5-coordinate geometry to four Te1- and five equivalent Se1- atoms. All Nd–Te bond lengths are 3.42 Å. There are one shorter (3.01 Å) and four longer (3.12 Å) Nd–Se bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.04 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. Se1- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3As2 by Materials Project

As2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two As2Te3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Te2+ atoms to form distorted AsTe5 square pyramids that share corners with two equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with four equivalent AsTe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of As–Te bond distances ranging from 2.67–3.26 Å. In the second As3- site, As3- is bonded to six Te2+ atoms to form AsTe6 octahedra that share corners with two equivalent AsTe5 square pyramids, edges with four equivalent AsTe6 octahedra, and edges with three equivalent AsTe5 square pyramids. There are a spread of As–Te bond distances ranging from 2.81–2.99 Å. There are three inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the second Te2+ site, Te2+ is bonded to five As3- atoms to form distorted edge-sharing TeAs5 square pyramids. In the third Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three equivalent As3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpI3 by Materials Project

NpI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NpI3 sheets oriented in the (0, 1, 0) direction. Np3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Np–I bond distances ranging from 3.11–3.42 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Np3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Np3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPO5 by Materials Project

MoOPO4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one MoOPO4 sheet oriented in the (0, 0, 1) direction. Mo5+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.70 Å) and four longer (2.01 Å) Mo–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO5 trigonal bipyramids. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnAs by Materials Project

CsMnAs crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CsMnAs sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All Cs–As bond lengths are 3.69 Å. Mn2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing MnAs4 tetrahedra. All Mn–As bond lengths are 2.49 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Co2PdSe12 by Materials Project

Co2Ta4PdSe12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2Ta4PdSe12 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–Se bond distances ranging from 2.53–2.64 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.55–2.72 Å. Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are three shorter (2.39 Å) and two longer (2.42 Å) Co–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Co2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta+4.50+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta+4.50+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SiTe6 by Materials Project

Nb3SiTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3SiTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.89 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–2.96 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Te bond lengths. Si4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.72 Å) and two longer (2.76 Å) Si–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3SiTe6 by Materials Project

Ta3SiTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta3SiTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one Si4- and six Te+1.83- atoms to form distorted TaSiTe6 pentagonal bipyramids that share an edgeedge with one SiTa4Te4 hexagonal bipyramid, edges with four TaSiTe6 pentagonal bipyramids, and a faceface with one TaSiTe6 pentagonal bipyramid. The Ta–Si bond length is 2.84 Å. There are a spread of Ta–Te bond distances ranging from 2.80–2.88 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to two equivalent Si4- and six Te+1.83- atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ta–Si bond lengths. There are a spread of Ta–Te bond distances ranging from 2.83–2.95 Å. In the third Ta5+ site, Ta5+ is bonded to one Si4- and six Te+1.83- atoms to form distorted TaSiTe6 pentagonal bipyramids that share edges with two equivalent SiTa4Te4 hexagonal bipyramids, edges with two equivalent TaSiTe6 pentagonal bipyramids, and a faceface with one TaSiTe6 pentagonal bipyramid. The Ta–Si bond length is 2.73 Å. There are a spread of Ta–Te bond distances ranging from 2.76–2.96 Å. Si4- is bonded to four Ta5+ and four Te+1.83- atoms to form distorted SiTa4Te4 hexagonal bipyramids that share corners with two equivalent SiTa4Te4 hexagonal bipyramids and edges with three TaSiTe6 pentagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.76 Å) Si–Te bond lengths. There are three inequivalent Te+1.83- sites. In the first Te+1.83- site, Te+1.83- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second Te+1.83- site, Te+1.83- is bonded in a 4-coordinate geometry to three Ta5+ and one Si4- atom. In the third Te+1.83- site, Te+1.83- is bonded in a 4-coordinate geometry to three Ta5+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Pu3Co by Materials Project

Pu3Co crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Pu3Co sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 3-coordinate geometry to three equivalent Co atoms. There are two shorter (2.84 Å) and one longer (3.09 Å) Pu–Co bond lengths. In the second Pu site, Pu is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Pu–Co bond lengths are 2.52 Å. Co is bonded in a 10-coordinate geometry to eight Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Te16Pd3 by Materials Project

Ta4Pd3Te16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta4Pd3Te16 sheet oriented in the (2, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.62- atoms. There are a spread of Ta–Te bond distances ranging from 2.85–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te+1.62- atoms to form distorted TaTe6 octahedra that share edges with two equivalent PdTe6 octahedra and edges with four equivalent TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.95 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form edge-sharing PdTe6 octahedra. There are four shorter (2.70 Å) and two longer (2.83 Å) Pd–Te bond lengths. In the second Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form distorted PdTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with two equivalent PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.74–2.98 Å. There are eight inequivalent Te+1.62- sites. In the first Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the third Te+1.62- site, Te+1.62- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Pd2+ atoms. In the fifth Te+1.62- site, Te+1.62- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the sixth Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the seventh Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the eighth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBN by Materials Project

UBN crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UBN sheets oriented in the (0, 1, 0) direction. U6+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing UN5 square pyramids. There are one shorter (2.37 Å) and four longer (2.44 Å) U–N bond lengths. B3- is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.52 Å. N3- is bonded in a distorted single-bond geometry to five equivalent U6+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPS3 by Materials Project

CdPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CdPS3 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six S2- atoms to form edge-sharing CdS6 octahedra. All Cd–S bond lengths are 2.76 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4SI6 by Materials Project

Sn4SI6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sn4SI6 sheets oriented in the (-1, 0, 1) direction. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted SnSI4 square pyramids that share corners with two equivalent SnI6 octahedra and edges with two equivalent SnSI4 square pyramids. The corner-sharing octahedral tilt angles are 63°. The Sn–S bond length is 2.66 Å. There are two shorter (3.18 Å) and two longer (3.32 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded to five I1- atoms to form SnI5 square pyramids that share corners with two equivalent SnI6 octahedra and edges with four equivalent SnI5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sn–I bond distances ranging from 3.07–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.64 Å) and two longer (2.78 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.52 Å. In the fourth Sn2+ site, Sn2+ is bonded to six I1- atoms to form SnI6 octahedra that share corners with four SnSI4 square pyramids and edges with two equivalent SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.16–3.32 Å. S2- is bonded to four Sn2+ atoms to form a mixture of distorted edge and corner-sharing SSn4 tetrahedra. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the fourth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB5H10O13 by Materials Project

NaB5H10O13 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaB5H10O13 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.32 Å) Na–O bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are ten inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third 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 fourth 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 fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Cu2S7 by Materials Project

Fe4Cu2S7 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two Fe4Cu2S7 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.35–2.58 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sn2O3 by Materials Project

Cs2Sn2O3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Cs2Sn2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (3.04 Å) and one longer (3.15 Å) Cs–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.09 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two Sn2+ atoms.

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