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DOE OSTI2020

Materials Data on Nb(PS4)2 by Materials Project

P2NbS8 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Nb5+ is bonded to eight S+1.88- atoms to form distorted NbS8 hexagonal bipyramids that share edges with two equivalent PS4 tetrahedra and a faceface with one NbS8 hexagonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.52–2.71 Å. P5+ is bonded to four S+1.88- atoms to form PS4 tetrahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one NbS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. There are four inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the second S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom. The S–S bond length is 2.02 Å. In the third S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.88- site, S+1.88- is bonded in a water-like geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(PS4)2 by Materials Project

P2NbS8 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two P2NbS8 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S+1.88- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.68 Å. P5+ is bonded to four S+1.88- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. There are five inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom. The S–S bond length is 2.02 Å. In the second S+1.88- site, S+1.88- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fifth S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAg2(PS4)2 by Materials Project

NbAg2(PS4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb4+ is bonded to eight S2- atoms to form distorted face-sharing NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.72 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.64–3.13 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Nb4+ and one P5+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the third S2- site, S2- is bonded in an L-shaped geometry to one Nb4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom. The S–S bond length is 2.02 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Nb4+, one Ag1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb4+, one Ag1+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom. The S–S bond length is 2.02 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb4Ag(PS10)2 by Materials Project

KNb4Ag(PS10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of K–S bond distances ranging from 3.33–3.68 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.62 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 Å. Ag1+ is bonded in a 2-coordinate geometry to eight S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.47–3.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.10 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.06 Å. In the second S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. In the eleventh S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Ag1+ and one P5+ atom. In the twelfth S+1.60- site, S+1.60- is bonded in a distorted T-shaped geometry to one K1+, one Ag1+, and one P5+ atom. In the thirteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fifteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the seventeenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2PS10 by Materials Project

PNb2S10 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of one PNb2S10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.66 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.66 Å. P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the fourth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.05 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to one P5+ and one S+1.20- atom. The S–S bond length is 2.07 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the ninth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb4Ag(PS10)2 by Materials Project

CsNb4Ag(PS10)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to nine S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.81–4.22 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.53–2.65 Å. Ag1+ is bonded in a distorted linear geometry to two S+1.60- atoms. Both Ag–S bond lengths are 2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a water-like geometry to one Ag1+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, one Ag1+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fifth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.03 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the eleventh S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the twelfth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the thirteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the fifteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the sixteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the twentieth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNb4Ag(PS10)2 by Materials Project

RbNb4Ag(PS10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S+1.60- atoms. There are a spread of Rb–S bond distances ranging from 3.55–3.96 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.62 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. Ag1+ is bonded in a distorted linear geometry to four S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.36 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.10 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the fifth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the eleventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the twelfth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the thirteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Ag1+ and one P5+ atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Rb1+, one Ag1+, and one P5+ atom. In the fifteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the sixteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the nineteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNb2PS10 by Materials Project

RbNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of Rb–S bond distances ranging from 3.51–4.10 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.66 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.98–2.11 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the seventh S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb5+, and one P5+ atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2TlPS10 by Materials Project

TlNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.67 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. Tl1+ is bonded in a 7-coordinate geometry to seven S+1.60- atoms. There are a spread of Tl–S bond distances ranging from 3.16–3.89 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.10 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Nb5+, one Tl1+, and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Tl1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Tl1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the fifth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Tl1+, and one S+1.60- atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Nb5+, one Tl1+, and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a distorted water-like geometry to one Tl1+ and one P5+ atom. In the ninth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Tl1+, and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4P2S21 by Materials Project

Nb4P2S21 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Nb4P2S21 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.43- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.71 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.43- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.71 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.43- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.71 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.43- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.71 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.43- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. In the second P5+ site, P5+ is bonded to four S+1.43- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.17 Å. There are twenty-one inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.43- atom. The S–S bond length is 2.02 Å. In the second S+1.43- site, S+1.43- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.43- atom. The S–S bond length is 2.02 Å. In the third S+1.43- site, S+1.43- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.43- site, S+1.43- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fifth S+1.43- site, S+1.43- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.43- atom. The S–S bond length is 2.04 Å. In the sixth S+1.43- site, S+1.43- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.43- atom. The S–S bond length is 2.04 Å. In the seventh S+1.43- site, S+1.43- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the eighth S+1.43- site, S+1.43- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the ninth S+1.43- site, S+1.43- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.43- atom. The S–S bond length is 2.05 Å. In the tenth S+1.43- site, S+1.43- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.43- atom. The S–S bond length is 2.05 Å. In the eleventh S+1.43- site, S+1.43- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.43- atom. In the twelfth S+1.43- site, S+1.43- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.43- atom. In the thirteenth S+1.43- site, S+1.43- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fourteenth S+1.43- site, S+1.43- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fifteenth S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the sixteenth S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the seventeenth S+1.43- site, S+1.43- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.43- atom. In the eighteenth S+1.43- site, S+1.43- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.43- atom. In the nineteenth S+1.43- site, S+1.43- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.43- atom. In the twentieth S+1.43- site, S+1.43- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.43- atom. In the twenty-first S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb2PS10 by Materials Project

NaNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaNb2PS10 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 7-coordinate geometry to seven S+1.60- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.35 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.68 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fifth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the sixth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one S+1.60- atom. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2AgPS10 by Materials Project

AgNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AgNb2PS10 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.68 Å. Ag1+ is bonded in a 6-coordinate geometry to six S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.59–3.45 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb2PS10 by Materials Project

CsNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.64–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.15 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.67 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.04 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Cs1+, one Nb5+, and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the eleventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.06 Å. In the twelfth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.06 Å. In the thirteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifteenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the sixteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Nb2P2S11 by Materials Project

Rb2Nb2P2S11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.54–3.84 Å. Nb5+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share an edgeedge with one NbS7 pentagonal bipyramid, edges with two PS4 tetrahedra, and a faceface with one NbS7 pentagonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.36–2.77 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 NbS7 pentagonal bipyramids. There are one shorter (1.99 Å) and three longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.01 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb5+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Nb5+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Nb5+, and one S2- atom. In the seventh S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Rb1+, two equivalent Nb5+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Nb5+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb2PS10 by Materials Project

KNb2PS10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five S+1.60- atoms. There are a spread of K–S bond distances ranging from 3.34–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.10 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbP4(S2Cl)5 by Materials Project

NbCl5(P2S5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl5 cluster and two P2S5 clusters. In the NbCl5 cluster, Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.28–2.60 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In each P2S5 cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the seventh S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the eighth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the ninth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the tenth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗